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 2f38_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPTDEN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSDEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.640 176.000 -0.600 0.000 1.003 5 Q CA 0.000 55.130 55.803 -1.122 0.000 1.022 5 Q CB 0.000 28.456 28.738 -0.470 0.000 1.108 6 Q N 1.408 120.892 119.800 -0.528 0.000 2.169 6 Q HA 0.688 5.030 4.340 0.004 0.000 0.234 6 Q C -0.686 175.276 176.000 -0.063 0.000 0.980 6 Q CA -0.254 55.425 55.803 -0.206 0.000 0.941 6 Q CB 1.890 30.562 28.738 -0.110 0.000 1.199 6 Q HN 0.867 nan 8.270 nan 0.000 0.496 7 C N -0.713 118.565 119.300 -0.036 0.000 2.822 7 C HA 0.776 5.238 4.460 0.004 0.000 0.341 7 C C -0.458 174.607 174.990 0.126 0.000 1.301 7 C CA -0.678 58.370 59.018 0.050 0.000 1.706 7 C CB 2.065 29.829 27.740 0.041 0.000 2.178 7 C HN 0.550 nan 8.230 nan 0.000 0.481 8 V N 1.959 121.982 119.914 0.180 0.000 2.656 8 V HA 0.480 4.602 4.120 0.004 0.000 0.307 8 V C -0.506 175.709 176.094 0.203 0.000 1.051 8 V CA -0.469 61.926 62.300 0.158 0.000 0.893 8 V CB 1.625 33.485 31.823 0.062 0.000 0.999 8 V HN 0.832 nan 8.190 nan 0.000 0.426 9 K N 6.279 126.759 120.400 0.135 0.000 2.297 9 K HA 0.487 4.809 4.320 0.004 0.000 0.286 9 K C -0.708 175.817 176.600 -0.126 0.000 1.053 9 K CA -0.459 55.723 56.287 -0.174 0.000 0.940 9 K CB 0.716 33.065 32.500 -0.252 0.000 1.019 9 K HN 0.687 nan 8.250 nan 0.000 0.475 10 L N 3.530 124.669 121.223 -0.140 0.000 2.439 10 L HA 0.123 4.465 4.340 0.004 0.000 0.261 10 L C 1.764 178.593 176.870 -0.068 0.000 1.153 10 L CA -0.392 54.419 54.840 -0.048 0.000 0.808 10 L CB 0.703 42.784 42.059 0.037 0.000 1.126 10 L HN 0.801 nan 8.230 nan 0.000 0.460 11 N N -0.713 117.972 118.700 -0.025 0.000 2.635 11 N HA -0.184 4.558 4.740 0.004 0.000 0.191 11 N C 0.358 175.859 175.510 -0.015 0.000 1.155 11 N CA 0.415 53.450 53.050 -0.024 0.000 0.927 11 N CB 0.032 38.517 38.487 -0.004 0.000 0.976 11 N HN 0.647 nan 8.380 nan 0.000 0.448 12 D N -0.060 120.331 120.400 -0.016 0.000 2.271 12 D HA 0.079 4.721 4.640 0.004 0.000 0.206 12 D C 1.541 177.732 176.300 -0.183 0.000 0.967 12 D CA 1.206 55.196 54.000 -0.017 0.000 0.867 12 D CB 0.090 40.956 40.800 0.110 0.000 0.960 12 D HN 0.507 nan 8.370 nan 0.000 0.509 13 G N -0.520 108.138 108.800 -0.236 0.000 2.232 13 G HA2 -0.213 3.749 3.960 0.004 0.000 0.226 13 G HA3 -0.213 3.749 3.960 0.004 0.000 0.226 13 G C 0.405 174.996 174.900 -0.516 0.000 0.996 13 G CA -0.067 44.816 45.100 -0.361 0.000 0.626 13 G HN 0.359 nan 8.290 nan 0.000 0.509 14 H N -0.427 118.498 119.070 -0.242 0.000 2.607 14 H HA 0.572 5.130 4.556 0.004 0.000 0.367 14 H C -0.129 175.026 175.328 -0.290 0.000 1.181 14 H CA 0.079 56.027 56.048 -0.167 0.000 1.402 14 H CB 0.465 30.232 29.762 0.008 0.000 1.474 14 H HN 0.151 nan 8.280 nan 0.000 0.596 15 F N 1.177 121.276 119.950 0.248 0.000 2.443 15 F HA 0.293 4.823 4.527 0.004 0.000 0.335 15 F C 0.588 176.443 175.800 0.091 0.000 1.104 15 F CA -0.611 57.467 58.000 0.129 0.000 1.013 15 F CB 1.403 40.458 39.000 0.092 0.000 1.136 15 F HN 0.192 nan 8.300 nan 0.000 0.470 16 M N 6.173 125.823 119.600 0.083 0.000 2.134 16 M HA 0.480 4.962 4.480 0.004 0.000 0.310 16 M C -2.816 173.365 176.300 -0.198 0.000 0.966 16 M CA -2.070 52.973 55.300 -0.427 0.000 0.922 16 M CB 1.848 34.082 32.600 -0.610 0.000 1.537 16 M HN 0.158 nan 8.290 nan 0.000 0.424 17 P HA -0.049 nan 4.420 nan 0.000 0.265 17 P C 0.834 178.228 177.300 0.156 0.000 1.193 17 P CA -0.177 62.964 63.100 0.068 0.000 0.765 17 P CB 0.472 32.272 31.700 0.166 0.000 0.823 18 V N 2.394 122.410 119.914 0.170 0.000 3.141 18 V HA 0.011 4.133 4.120 0.004 0.000 0.265 18 V C 0.641 176.831 176.094 0.161 0.000 1.126 18 V CA 1.109 63.506 62.300 0.162 0.000 1.141 18 V CB -0.658 31.258 31.823 0.156 0.000 0.743 18 V HN 0.369 nan 8.190 nan 0.000 0.492 19 L N 1.772 123.133 121.223 0.230 0.000 2.298 19 L HA 0.836 5.178 4.340 0.004 0.000 0.284 19 L C 0.250 177.242 176.870 0.203 0.000 1.013 19 L CA 0.034 54.964 54.840 0.149 0.000 0.824 19 L CB 1.098 43.220 42.059 0.104 0.000 1.221 19 L HN 0.364 nan 8.230 nan 0.000 0.418 20 G N 3.027 111.881 108.800 0.090 0.000 2.481 20 G HA2 0.426 4.388 3.960 0.004 0.000 0.315 20 G HA3 0.426 4.388 3.960 0.004 0.000 0.315 20 G C -1.720 173.340 174.900 0.267 0.000 1.231 20 G CA -0.454 44.589 45.100 -0.095 0.000 0.968 20 G HN 0.404 nan 8.290 nan 0.000 0.482 21 F N 1.955 121.938 119.950 0.054 0.000 2.411 21 F HA 0.624 5.153 4.527 0.004 0.000 0.350 21 F C 0.641 176.387 175.800 -0.090 0.000 1.114 21 F CA -1.093 56.740 58.000 -0.278 0.000 1.135 21 F CB 1.432 40.121 39.000 -0.518 0.000 1.120 21 F HN 0.502 nan 8.300 nan 0.000 0.495 22 G N 3.137 111.488 108.800 -0.748 0.000 2.333 22 G HA2 0.350 4.312 3.960 0.004 0.000 0.290 22 G HA3 0.350 4.312 3.960 0.004 0.000 0.290 22 G C 0.579 175.029 174.900 -0.750 0.000 1.150 22 G CA 0.053 44.847 45.100 -0.510 0.000 0.895 22 G HN 0.859 nan 8.290 nan 0.000 0.444 23 T N 0.030 114.400 114.554 -0.306 0.000 3.060 23 T HA 0.068 4.420 4.350 0.004 0.000 0.249 23 T C 0.669 175.343 174.700 -0.043 0.000 1.079 23 T CA -0.210 61.843 62.100 -0.078 0.000 1.013 23 T CB -0.251 68.726 68.868 0.181 0.000 0.975 23 T HN 0.364 nan 8.240 nan 0.000 0.518 24 Y N 2.630 122.655 120.300 -0.458 0.000 2.511 24 Y HA 0.466 5.018 4.550 0.003 0.000 0.332 24 Y C -0.066 175.528 175.900 -0.511 0.000 1.177 24 Y CA -0.810 56.853 58.100 -0.728 0.000 1.422 24 Y CB 0.136 37.836 38.460 -1.267 0.000 1.271 24 Y HN 0.398 nan 8.280 nan 0.000 0.550 25 A N 8.029 129.905 122.820 -1.572 0.000 2.520 25 A HA 0.611 4.933 4.320 0.004 0.000 0.298 25 A C -2.907 173.895 177.584 -1.303 0.000 1.051 25 A CA -1.846 49.401 52.037 -1.316 0.000 0.690 25 A CB 1.177 19.447 19.000 -1.218 0.000 1.281 25 A HN 0.563 nan 8.150 nan 0.000 0.402 26 P HA 0.145 nan 4.420 nan 0.000 0.269 26 P C -1.968 175.195 177.300 -0.228 0.000 1.217 26 P CA -0.809 62.093 63.100 -0.330 0.000 0.783 26 P CB 0.127 31.771 31.700 -0.093 0.000 0.898 27 P HA -0.154 nan 4.420 nan 0.000 0.223 27 P C 0.894 178.172 177.300 -0.038 0.000 1.144 27 P CA 1.403 64.481 63.100 -0.037 0.000 0.783 27 P CB 0.072 31.790 31.700 0.030 0.000 0.771 28 E N -0.518 119.657 120.200 -0.042 0.000 2.274 28 E HA -0.011 4.341 4.350 0.004 0.000 0.194 28 E C 0.580 177.151 176.600 -0.048 0.000 0.996 28 E CA 0.271 56.651 56.400 -0.032 0.000 0.840 28 E CB -0.525 29.160 29.700 -0.024 0.000 0.772 28 E HN 0.096 nan 8.360 nan 0.000 0.491 29 V N 3.881 123.740 119.914 -0.091 0.000 2.470 29 V HA 0.109 4.231 4.120 0.004 0.000 0.276 29 V C -2.103 173.970 176.094 -0.036 0.000 1.040 29 V CA -1.743 60.508 62.300 -0.082 0.000 1.008 29 V CB 0.472 32.184 31.823 -0.185 0.000 0.990 29 V HN 0.078 nan 8.190 nan 0.000 0.477 30 P HA 0.050 nan 4.420 nan 0.000 0.262 30 P C 0.484 177.804 177.300 0.034 0.000 1.182 30 P CA -0.104 63.006 63.100 0.016 0.000 0.761 30 P CB 0.624 32.337 31.700 0.022 0.000 0.795 31 R N 2.326 122.840 120.500 0.024 0.000 2.249 31 R HA -0.133 4.209 4.340 0.004 0.000 0.230 31 R C 2.291 178.617 176.300 0.043 0.000 1.121 31 R CA 1.822 57.942 56.100 0.034 0.000 0.997 31 R CB -0.976 29.337 30.300 0.021 0.000 0.867 31 R HN 0.591 nan 8.270 nan 0.000 0.465 32 S N 0.057 115.778 115.700 0.035 0.000 2.402 32 S HA -0.092 4.380 4.470 0.004 0.000 0.229 32 S C 1.566 176.181 174.600 0.026 0.000 1.021 32 S CA 0.730 58.945 58.200 0.024 0.000 0.974 32 S CB -0.035 63.175 63.200 0.016 0.000 0.800 32 S HN 0.124 nan 8.310 nan 0.000 0.484 33 K N 1.656 122.093 120.400 0.061 0.000 2.097 33 K HA 0.087 4.409 4.320 0.004 0.000 0.206 33 K C 2.449 179.022 176.600 -0.045 0.000 1.049 33 K CA 1.229 57.549 56.287 0.055 0.000 0.933 33 K CB -1.179 31.449 32.500 0.215 0.000 0.717 33 K HN 0.511 nan 8.250 nan 0.000 0.442 34 A N 1.693 124.549 122.820 0.059 0.000 1.917 34 A HA -0.186 4.136 4.320 0.004 0.000 0.219 34 A C 2.212 179.774 177.584 -0.037 0.000 1.182 34 A CA 1.481 53.527 52.037 0.016 0.000 0.633 34 A CB -0.586 18.497 19.000 0.138 0.000 0.819 34 A HN 0.249 nan 8.150 nan 0.000 0.448 35 L N 0.774 121.985 121.223 -0.020 0.000 1.994 35 L HA -0.200 4.142 4.340 0.004 0.000 0.208 35 L C 2.407 179.235 176.870 -0.069 0.000 1.071 35 L CA 2.819 57.640 54.840 -0.032 0.000 0.745 35 L CB -0.879 41.167 42.059 -0.021 0.000 0.892 35 L HN 0.647 nan 8.230 nan 0.000 0.431 36 E N -0.340 119.811 120.200 -0.083 0.000 2.047 36 E HA -0.197 4.155 4.350 0.004 0.000 0.191 36 E C 2.154 178.659 176.600 -0.158 0.000 0.987 36 E CA 1.729 58.069 56.400 -0.100 0.000 0.799 36 E CB -0.969 28.684 29.700 -0.078 0.000 0.752 36 E HN 0.525 nan 8.360 nan 0.000 0.449 37 V N 0.240 120.011 119.914 -0.240 0.000 2.515 37 V HA -0.175 3.947 4.120 0.004 0.000 0.250 37 V C 2.143 178.010 176.094 -0.378 0.000 1.058 37 V CA 2.093 64.203 62.300 -0.318 0.000 1.064 37 V CB -0.947 30.551 31.823 -0.543 0.000 0.675 37 V HN 0.157 nan 8.190 nan 0.000 0.461 38 T N 0.018 114.431 114.554 -0.234 0.000 2.821 38 T HA -0.106 4.247 4.350 0.004 0.000 0.267 38 T C 1.891 176.435 174.700 -0.259 0.000 1.046 38 T CA 2.017 63.976 62.100 -0.235 0.000 1.139 38 T CB -0.253 68.622 68.868 0.012 0.000 0.871 38 T HN 0.551 nan 8.240 nan 0.000 0.454 39 K N 0.629 120.924 120.400 -0.174 0.000 2.057 39 K HA 0.112 4.434 4.320 0.004 0.000 0.206 39 K C 2.204 178.716 176.600 -0.147 0.000 1.050 39 K CA 0.852 57.063 56.287 -0.126 0.000 0.935 39 K CB -0.263 32.183 32.500 -0.089 0.000 0.715 39 K HN 0.248 nan 8.250 nan 0.000 0.439 40 L N 0.392 121.503 121.223 -0.185 0.000 2.046 40 L HA -0.208 4.135 4.340 0.004 0.000 0.208 40 L C 2.540 179.289 176.870 -0.202 0.000 1.077 40 L CA 1.156 55.898 54.840 -0.163 0.000 0.747 40 L CB -0.580 41.382 42.059 -0.161 0.000 0.896 40 L HN 0.236 nan 8.230 nan 0.000 0.432 41 A N 0.424 122.981 122.820 -0.439 0.000 1.883 41 A HA -0.205 4.117 4.320 0.004 0.000 0.217 41 A C 2.168 179.698 177.584 -0.090 0.000 1.186 41 A CA 1.536 53.248 52.037 -0.540 0.000 0.624 41 A CB -0.549 17.484 19.000 -1.611 0.000 0.822 41 A HN 0.275 nan 8.150 nan 0.000 0.444 42 I N -0.026 120.477 120.570 -0.112 0.000 2.163 42 I HA -0.251 3.921 4.170 0.004 0.000 0.243 42 I C 2.348 178.480 176.117 0.025 0.000 1.085 42 I CA 1.935 63.242 61.300 0.011 0.000 1.347 42 I CB -1.676 36.317 38.000 -0.011 0.000 1.044 42 I HN 0.467 nan 8.210 nan 0.000 0.408 43 E N 0.915 121.108 120.200 -0.011 0.000 2.153 43 E HA -0.162 4.190 4.350 0.004 0.000 0.194 43 E C 2.255 178.868 176.600 0.020 0.000 0.988 43 E CA 1.344 57.743 56.400 -0.002 0.000 0.811 43 E CB -0.160 29.529 29.700 -0.019 0.000 0.746 43 E HN 0.514 nan 8.360 nan 0.000 0.466 44 A N -0.216 122.631 122.820 0.045 0.000 2.066 44 A HA 0.123 4.445 4.320 0.004 0.000 0.218 44 A C 1.907 179.529 177.584 0.064 0.000 1.157 44 A CA 1.396 53.479 52.037 0.077 0.000 0.670 44 A CB -0.062 19.024 19.000 0.145 0.000 0.804 44 A HN 0.390 nan 8.150 nan 0.000 0.453 45 G N -3.010 105.835 108.800 0.075 0.000 2.425 45 G HA2 -0.068 3.894 3.960 0.004 0.000 0.177 45 G HA3 -0.068 3.894 3.960 0.004 0.000 0.177 45 G C -0.005 174.905 174.900 0.016 0.000 0.999 45 G CA -0.331 44.777 45.100 0.013 0.000 0.723 45 G HN 0.209 nan 8.290 nan 0.000 0.491 46 F N 1.514 121.493 119.950 0.049 0.000 2.529 46 F HA 0.553 5.083 4.527 0.004 0.000 0.365 46 F C 1.658 177.527 175.800 0.115 0.000 1.102 46 F CA 0.145 58.205 58.000 0.101 0.000 1.271 46 F CB 0.929 39.968 39.000 0.063 0.000 1.120 46 F HN -0.125 nan 8.300 nan 0.000 0.579 47 R N 0.906 121.611 120.500 0.341 0.000 2.531 47 R HA 0.075 4.417 4.340 0.004 0.000 0.316 47 R C -0.559 175.991 176.300 0.417 0.000 0.955 47 R CA -0.094 56.181 56.100 0.291 0.000 1.120 47 R CB -0.207 30.209 30.300 0.193 0.000 1.361 47 R HN 0.704 nan 8.270 nan 0.000 0.534 48 H N -0.062 119.229 119.070 0.367 0.000 2.646 48 H HA 0.498 5.056 4.556 0.003 0.000 0.328 48 H C -1.037 174.553 175.328 0.436 0.000 0.998 48 H CA -0.708 55.581 56.048 0.402 0.000 1.225 48 H CB 0.835 30.753 29.762 0.260 0.000 1.457 48 H HN -0.173 nan 8.280 nan 0.000 0.505 49 I N 4.595 125.600 120.570 0.724 0.000 2.418 49 I HA 0.101 4.273 4.170 0.004 0.000 0.287 49 I C -0.610 175.782 176.117 0.458 0.000 1.008 49 I CA -0.369 61.260 61.300 0.547 0.000 1.104 49 I CB 1.875 40.188 38.000 0.521 0.000 1.264 49 I HN 0.650 nan 8.210 nan 0.000 0.438 50 D N 4.330 124.909 120.400 0.298 0.000 2.329 50 D HA 0.557 5.199 4.640 0.004 0.000 0.232 50 D C -0.540 175.891 176.300 0.218 0.000 1.088 50 D CA 0.028 54.149 54.000 0.201 0.000 0.835 50 D CB 0.992 41.883 40.800 0.151 0.000 1.078 50 D HN 0.447 nan 8.370 nan 0.000 0.495 51 S N 2.356 118.116 115.700 0.100 0.000 2.810 51 S HA 0.971 5.443 4.470 0.004 0.000 0.315 51 S C -1.515 172.924 174.600 -0.268 0.000 1.138 51 S CA -0.242 58.046 58.200 0.147 0.000 0.889 51 S CB 1.290 64.635 63.200 0.242 0.000 1.236 51 S HN 0.718 nan 8.310 nan 0.000 0.548 52 A N -0.009 122.512 122.820 -0.497 0.000 2.597 52 A HA 0.451 4.773 4.320 0.004 0.000 0.292 52 A C 0.180 177.577 177.584 -0.311 0.000 1.057 52 A CA -0.271 51.397 52.037 -0.614 0.000 0.674 52 A CB 0.029 18.267 19.000 -1.270 0.000 1.278 52 A HN 1.017 nan 8.150 nan 0.000 0.416 53 H N 0.593 119.565 119.070 -0.163 0.000 2.387 53 H HA -0.145 4.413 4.556 0.003 0.000 0.299 53 H C 1.641 176.885 175.328 -0.140 0.000 1.090 53 H CA 2.465 58.471 56.048 -0.069 0.000 1.332 53 H CB 0.238 30.014 29.762 0.024 0.000 1.386 53 H HN 0.558 nan 8.280 nan 0.000 0.516 54 L N 0.845 121.880 121.223 -0.314 0.000 2.127 54 L HA -0.207 4.135 4.340 0.004 0.000 0.211 54 L C 1.910 178.711 176.870 -0.114 0.000 1.089 54 L CA 1.450 55.985 54.840 -0.508 0.000 0.757 54 L CB -0.795 40.826 42.059 -0.730 0.000 0.899 54 L HN 0.321 nan 8.230 nan 0.000 0.434 55 Y N -0.654 119.597 120.300 -0.082 0.000 2.509 55 Y HA -0.141 4.411 4.550 0.004 0.000 0.293 55 Y C 1.371 177.260 175.900 -0.017 0.000 1.133 55 Y CA 0.268 58.408 58.100 0.066 0.000 1.283 55 Y CB -0.364 38.184 38.460 0.146 0.000 1.001 55 Y HN 0.414 nan 8.280 nan 0.000 0.555 56 N N 1.677 120.394 118.700 0.027 0.000 2.727 56 N HA -0.230 4.512 4.740 0.004 0.000 0.249 56 N C -0.319 175.216 175.510 0.042 0.000 1.048 56 N CA 0.637 53.671 53.050 -0.027 0.000 0.714 56 N CB -0.901 37.560 38.487 -0.043 0.000 0.959 56 N HN 0.618 nan 8.380 nan 0.000 0.544 57 N N -1.351 117.406 118.700 0.096 0.000 2.116 57 N HA 0.081 4.823 4.740 0.004 0.000 0.230 57 N C 0.584 176.163 175.510 0.116 0.000 1.326 57 N CA -0.041 53.076 53.050 0.111 0.000 0.867 57 N CB -0.037 38.544 38.487 0.157 0.000 1.174 57 N HN 0.310 nan 8.380 nan 0.000 0.506 58 E N 0.828 121.094 120.200 0.111 0.000 2.118 58 E HA -0.202 4.150 4.350 0.004 0.000 0.195 58 E C 0.786 177.419 176.600 0.054 0.000 0.992 58 E CA 1.512 57.985 56.400 0.121 0.000 0.804 58 E CB 0.053 29.829 29.700 0.126 0.000 0.741 58 E HN 0.470 nan 8.360 nan 0.000 0.458 59 E N 0.627 120.847 120.200 0.034 0.000 2.051 59 E HA -0.199 4.153 4.350 0.004 0.000 0.192 59 E C 2.191 178.789 176.600 -0.003 0.000 0.991 59 E CA 1.219 57.622 56.400 0.004 0.000 0.799 59 E CB -0.017 29.687 29.700 0.006 0.000 0.748 59 E HN 0.247 nan 8.360 nan 0.000 0.449 60 Q N 0.343 120.154 119.800 0.018 0.000 2.046 60 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 60 Q C 2.476 178.482 176.000 0.011 0.000 0.975 60 Q CA 1.258 57.070 55.803 0.015 0.000 0.836 60 Q CB -0.754 28.005 28.738 0.035 0.000 0.896 60 Q HN 0.232 nan 8.270 nan 0.000 0.428 61 V N 1.553 121.495 119.914 0.047 0.000 2.295 61 V HA -0.179 3.943 4.120 0.004 0.000 0.246 61 V C 2.468 178.524 176.094 -0.063 0.000 1.049 61 V CA 2.039 64.373 62.300 0.057 0.000 1.024 61 V CB -1.364 30.571 31.823 0.188 0.000 0.648 61 V HN 0.513 nan 8.190 nan 0.000 0.447 62 G N -0.390 108.334 108.800 -0.126 0.000 2.440 62 G HA2 -0.230 3.732 3.960 0.004 0.000 0.218 62 G HA3 -0.230 3.732 3.960 0.004 0.000 0.218 62 G C 1.603 176.406 174.900 -0.162 0.000 1.154 62 G CA 0.871 45.824 45.100 -0.246 0.000 0.767 62 G HN 0.396 nan 8.290 nan 0.000 0.552 63 L N 0.891 122.057 121.223 -0.095 0.000 2.083 63 L HA -0.004 4.338 4.340 0.004 0.000 0.209 63 L C 3.047 179.875 176.870 -0.070 0.000 1.083 63 L CA 2.075 56.871 54.840 -0.074 0.000 0.752 63 L CB -0.860 41.171 42.059 -0.047 0.000 0.899 63 L HN 0.323 nan 8.230 nan 0.000 0.433 64 A N 0.250 123.033 122.820 -0.062 0.000 1.902 64 A HA -0.201 4.121 4.320 0.004 0.000 0.217 64 A C 2.054 179.600 177.584 -0.064 0.000 1.181 64 A CA 1.497 53.500 52.037 -0.056 0.000 0.623 64 A CB -0.432 18.542 19.000 -0.043 0.000 0.818 64 A HN 0.411 nan 8.150 nan 0.000 0.443 65 I N -0.132 120.385 120.570 -0.088 0.000 2.142 65 I HA -0.193 3.979 4.170 0.004 0.000 0.240 65 I C 2.521 178.583 176.117 -0.092 0.000 1.078 65 I CA 1.500 62.742 61.300 -0.096 0.000 1.343 65 I CB -1.420 36.472 38.000 -0.179 0.000 1.046 65 I HN 0.349 nan 8.210 nan 0.000 0.405 66 R N 0.153 120.588 120.500 -0.108 0.000 2.152 66 R HA -0.073 4.269 4.340 0.004 0.000 0.232 66 R C 2.411 178.674 176.300 -0.063 0.000 1.117 66 R CA 1.303 57.349 56.100 -0.090 0.000 0.981 66 R CB -0.272 29.970 30.300 -0.097 0.000 0.870 66 R HN 0.283 nan 8.270 nan 0.000 0.451 67 S N 0.632 116.297 115.700 -0.057 0.000 2.383 67 S HA -0.040 4.432 4.470 0.004 0.000 0.227 67 S C 1.564 176.141 174.600 -0.038 0.000 1.026 67 S CA 0.978 59.151 58.200 -0.044 0.000 0.981 67 S CB 0.078 63.252 63.200 -0.043 0.000 0.818 67 S HN 0.155 nan 8.310 nan 0.000 0.472 68 K N 1.073 121.449 120.400 -0.039 0.000 2.365 68 K HA 0.214 4.537 4.320 0.004 0.000 0.199 68 K C 1.611 178.197 176.600 -0.024 0.000 1.045 68 K CA 0.511 56.781 56.287 -0.029 0.000 0.962 68 K CB -0.341 32.144 32.500 -0.025 0.000 0.759 68 K HN 0.414 nan 8.250 nan 0.000 0.469 69 I N 0.210 120.762 120.570 -0.031 0.000 2.429 69 I HA -0.106 4.066 4.170 0.004 0.000 0.247 69 I C 2.224 178.327 176.117 -0.024 0.000 1.099 69 I CA 0.645 61.929 61.300 -0.027 0.000 1.422 69 I CB -0.244 37.734 38.000 -0.037 0.000 1.112 69 I HN -0.037 nan 8.210 nan 0.000 0.430 70 A N 1.188 123.990 122.820 -0.029 0.000 1.940 70 A HA -0.264 4.058 4.320 0.004 0.000 0.219 70 A C 1.709 179.281 177.584 -0.021 0.000 1.176 70 A CA 2.271 54.292 52.037 -0.026 0.000 0.631 70 A CB -0.734 18.248 19.000 -0.029 0.000 0.814 70 A HN 0.600 nan 8.150 nan 0.000 0.446 71 D N -1.744 118.643 120.400 -0.021 0.000 2.319 71 D HA 0.282 4.924 4.640 0.004 0.000 0.230 71 D C 1.092 177.383 176.300 -0.014 0.000 1.094 71 D CA 0.712 54.702 54.000 -0.017 0.000 0.856 71 D CB -0.863 39.926 40.800 -0.018 0.000 0.915 71 D HN 0.748 nan 8.370 nan 0.000 0.517 72 G N -0.250 108.542 108.800 -0.013 0.000 2.166 72 G HA2 -0.393 3.569 3.960 0.004 0.000 0.260 72 G HA3 -0.393 3.569 3.960 0.004 0.000 0.260 72 G C 1.297 176.193 174.900 -0.007 0.000 0.986 72 G CA 0.671 45.765 45.100 -0.010 0.000 0.683 72 G HN 0.372 nan 8.290 nan 0.000 0.527 73 S N -1.429 114.266 115.700 -0.008 0.000 2.368 73 S HA 0.242 4.714 4.470 0.004 0.000 0.224 73 S C 1.305 175.905 174.600 -0.000 0.000 1.029 73 S CA 1.676 59.873 58.200 -0.005 0.000 0.988 73 S CB -0.067 63.129 63.200 -0.007 0.000 0.838 73 S HN 1.697 nan 8.310 nan 0.000 0.462 74 V N -1.947 117.967 119.914 0.001 0.000 3.182 74 V HA 0.633 4.756 4.120 0.004 0.000 0.308 74 V C -1.336 174.762 176.094 0.008 0.000 1.240 74 V CA -1.324 60.981 62.300 0.010 0.000 1.063 74 V CB 1.965 33.801 31.823 0.021 0.000 1.076 74 V HN -0.067 nan 8.190 nan 0.000 0.446 75 K N 0.053 120.464 120.400 0.018 0.000 2.156 75 K HA 0.534 4.856 4.320 0.004 0.000 0.250 75 K C 0.587 177.202 176.600 0.026 0.000 0.955 75 K CA -0.960 55.338 56.287 0.019 0.000 0.855 75 K CB 2.207 34.724 32.500 0.027 0.000 1.101 75 K HN 0.739 nan 8.250 nan 0.000 0.434 76 R N 2.097 122.607 120.500 0.017 0.000 2.117 76 R HA -0.179 4.163 4.340 0.004 0.000 0.243 76 R C 1.633 177.976 176.300 0.071 0.000 1.143 76 R CA 2.107 58.211 56.100 0.006 0.000 0.968 76 R CB -0.143 30.143 30.300 -0.023 0.000 0.863 76 R HN 0.727 nan 8.270 nan 0.000 0.444 77 E N -0.442 119.820 120.200 0.103 0.000 2.338 77 E HA -0.162 4.190 4.350 0.004 0.000 0.197 77 E C 0.424 177.099 176.600 0.125 0.000 1.007 77 E CA 1.155 57.636 56.400 0.136 0.000 0.849 77 E CB -0.131 29.638 29.700 0.115 0.000 0.774 77 E HN 0.399 nan 8.360 nan 0.000 0.506 78 D N 0.569 121.026 120.400 0.096 0.000 2.289 78 D HA 0.097 4.739 4.640 0.004 0.000 0.207 78 D C 0.191 176.571 176.300 0.134 0.000 0.966 78 D CA 0.330 54.388 54.000 0.096 0.000 0.868 78 D CB 0.192 41.030 40.800 0.063 0.000 0.943 78 D HN 0.164 nan 8.370 nan 0.000 0.514 79 I N 0.443 121.096 120.570 0.138 0.000 2.359 79 I HA 0.180 4.352 4.170 0.004 0.000 0.294 79 I C -0.649 175.607 176.117 0.232 0.000 0.987 79 I CA -0.794 60.617 61.300 0.185 0.000 1.225 79 I CB 1.279 39.356 38.000 0.128 0.000 1.366 79 I HN -0.250 nan 8.210 nan 0.000 0.466 80 F N 8.127 128.167 119.950 0.149 0.000 2.334 80 F HA 0.385 4.914 4.527 0.004 0.000 0.367 80 F C -1.074 174.823 175.800 0.163 0.000 1.115 80 F CA -0.623 57.431 58.000 0.090 0.000 1.116 80 F CB 0.307 39.276 39.000 -0.053 0.000 1.230 80 F HN 0.391 nan 8.300 nan 0.000 0.484 81 Y N 5.544 125.744 120.300 -0.167 0.000 2.341 81 Y HA 0.525 5.077 4.550 0.003 0.000 0.337 81 Y C -0.393 175.441 175.900 -0.110 0.000 1.014 81 Y CA -0.461 57.619 58.100 -0.033 0.000 1.111 81 Y CB 1.330 39.756 38.460 -0.057 0.000 1.194 81 Y HN 0.621 nan 8.280 nan 0.000 0.462 82 T N 3.283 117.450 114.554 -0.645 0.000 2.893 82 T HA 0.671 5.023 4.350 0.004 0.000 0.291 82 T C -1.144 173.167 174.700 -0.648 0.000 1.028 82 T CA -0.467 61.331 62.100 -0.502 0.000 0.995 82 T CB 1.627 70.478 68.868 -0.028 0.000 1.051 82 T HN 0.667 nan 8.240 nan 0.000 0.470 83 S N 1.649 117.148 115.700 -0.335 0.000 2.740 83 S HA 0.831 5.303 4.470 0.004 0.000 0.300 83 S C -1.564 173.014 174.600 -0.037 0.000 1.147 83 S CA -0.825 57.281 58.200 -0.157 0.000 0.871 83 S CB 1.245 64.450 63.200 0.008 0.000 1.173 83 S HN 0.878 nan 8.310 nan 0.000 0.510 84 K N 0.611 120.965 120.400 -0.076 0.000 2.512 84 K HA 0.493 4.815 4.320 0.004 0.000 0.263 84 K C -1.724 174.791 176.600 -0.142 0.000 0.966 84 K CA -0.845 55.283 56.287 -0.266 0.000 0.851 84 K CB 1.764 34.059 32.500 -0.343 0.000 1.395 84 K HN 0.427 nan 8.250 nan 0.000 0.440 85 L N 2.335 123.354 121.223 -0.341 0.000 2.260 85 L HA 0.292 4.634 4.340 0.004 0.000 0.289 85 L C -0.362 176.692 176.870 0.305 0.000 1.057 85 L CA -0.115 54.703 54.840 -0.037 0.000 0.811 85 L CB 0.374 42.335 42.059 -0.163 0.000 1.184 85 L HN 0.633 nan 8.230 nan 0.000 0.429 86 W N 4.438 125.867 121.300 0.215 0.000 2.112 86 W HA 0.002 4.663 4.660 0.003 0.000 0.349 86 W C 0.770 177.363 176.519 0.124 0.000 1.289 86 W CA -0.355 57.132 57.345 0.236 0.000 1.256 86 W CB 1.052 30.752 29.460 0.400 0.000 1.148 86 W HN 0.685 nan 8.180 nan 0.000 0.590 87 S N 1.390 116.283 115.700 -1.345 0.000 2.507 87 S HA -0.184 4.288 4.470 0.004 0.000 0.235 87 S C 1.593 175.591 174.600 -1.002 0.000 0.988 87 S CA 1.502 58.859 58.200 -1.405 0.000 0.944 87 S CB -0.198 62.091 63.200 -1.519 0.000 0.762 87 S HN 0.630 nan 8.310 nan 0.000 0.526 88 T N -0.012 114.096 114.554 -0.743 0.000 3.107 88 T HA 0.210 4.563 4.350 0.004 0.000 0.249 88 T C 0.226 174.516 174.700 -0.683 0.000 1.096 88 T CA 0.137 61.889 62.100 -0.581 0.000 1.012 88 T CB -0.307 68.272 68.868 -0.481 0.000 0.977 88 T HN 0.353 nan 8.240 nan 0.000 0.527 89 F N -0.130 119.772 119.950 -0.080 0.000 2.764 89 F HA 0.444 4.973 4.527 0.004 0.000 0.310 89 F C 1.598 177.466 175.800 0.113 0.000 1.124 89 F CA -0.731 57.286 58.000 0.028 0.000 1.252 89 F CB 0.017 39.041 39.000 0.041 0.000 1.010 89 F HN 0.293 nan 8.300 nan 0.000 0.518 90 H N 0.084 119.184 119.070 0.050 0.000 2.387 90 H HA 0.035 4.593 4.556 0.003 0.000 0.299 90 H C 0.935 176.299 175.328 0.061 0.000 1.090 90 H CA 0.241 56.315 56.048 0.044 0.000 1.332 90 H CB 0.233 29.988 29.762 -0.013 0.000 1.386 90 H HN 0.043 nan 8.280 nan 0.000 0.516 91 R N 2.185 122.789 120.500 0.174 0.000 2.504 91 R HA -0.076 4.266 4.340 0.004 0.000 0.291 91 R C -1.599 174.770 176.300 0.115 0.000 0.974 91 R CA -1.000 55.168 56.100 0.114 0.000 1.077 91 R CB 0.200 30.546 30.300 0.076 0.000 0.926 91 R HN 0.314 nan 8.270 nan 0.000 0.407 92 P HA -0.316 nan 4.420 nan 0.000 0.219 92 P C 0.957 178.300 177.300 0.070 0.000 1.161 92 P CA 1.652 64.795 63.100 0.072 0.000 0.909 92 P CB 0.018 31.751 31.700 0.056 0.000 0.793 93 E N 0.301 120.541 120.200 0.067 0.000 2.472 93 E HA -0.122 4.230 4.350 0.004 0.000 0.200 93 E C 1.773 178.422 176.600 0.082 0.000 1.046 93 E CA 0.828 57.264 56.400 0.061 0.000 0.871 93 E CB -0.884 28.847 29.700 0.052 0.000 0.806 93 E HN 0.350 nan 8.360 nan 0.000 0.533 94 L N 0.351 121.646 121.223 0.121 0.000 2.590 94 L HA 0.085 4.427 4.340 0.004 0.000 0.227 94 L C 2.232 179.201 176.870 0.164 0.000 1.099 94 L CA -0.136 54.813 54.840 0.182 0.000 0.872 94 L CB 0.265 42.498 42.059 0.289 0.000 1.088 94 L HN -0.079 nan 8.230 nan 0.000 0.479 95 V N 0.415 120.408 119.914 0.131 0.000 2.229 95 V HA -0.280 3.842 4.120 0.004 0.000 0.243 95 V C 2.644 178.781 176.094 0.072 0.000 1.042 95 V CA 2.066 64.441 62.300 0.124 0.000 1.000 95 V CB -0.529 31.358 31.823 0.107 0.000 0.637 95 V HN 0.454 nan 8.190 nan 0.000 0.446 96 R N 0.674 121.189 120.500 0.025 0.000 2.083 96 R HA -0.147 4.195 4.340 0.004 0.000 0.237 96 R C -0.097 176.170 176.300 -0.056 0.000 1.137 96 R CA 2.018 58.100 56.100 -0.030 0.000 0.951 96 R CB -1.397 28.884 30.300 -0.031 0.000 0.851 96 R HN 0.434 nan 8.270 nan 0.000 0.434 97 P HA -0.123 nan 4.420 nan 0.000 0.218 97 P C 0.696 177.927 177.300 -0.115 0.000 1.148 97 P CA 1.973 65.043 63.100 -0.049 0.000 0.822 97 P CB -0.068 31.629 31.700 -0.004 0.000 0.784 98 A N -0.674 122.055 122.820 -0.152 0.000 1.898 98 A HA -0.154 4.168 4.320 0.004 0.000 0.216 98 A C 2.117 179.582 177.584 -0.198 0.000 1.181 98 A CA 1.373 53.229 52.037 -0.302 0.000 0.620 98 A CB -1.613 17.167 19.000 -0.368 0.000 0.819 98 A HN 0.167 nan 8.150 nan 0.000 0.442 99 L N 0.175 121.280 121.223 -0.197 0.000 2.046 99 L HA -0.120 4.222 4.340 0.004 0.000 0.208 99 L C 2.088 178.785 176.870 -0.287 0.000 1.077 99 L CA 2.393 56.959 54.840 -0.456 0.000 0.747 99 L CB -0.718 40.942 42.059 -0.665 0.000 0.896 99 L HN 0.517 nan 8.230 nan 0.000 0.432 100 E N -0.654 119.432 120.200 -0.190 0.000 2.110 100 E HA -0.238 4.114 4.350 0.004 0.000 0.193 100 E C 1.973 178.512 176.600 -0.103 0.000 0.988 100 E CA 1.176 57.498 56.400 -0.130 0.000 0.804 100 E CB -0.287 29.357 29.700 -0.093 0.000 0.745 100 E HN 0.612 nan 8.360 nan 0.000 0.458 101 N N 0.173 118.810 118.700 -0.105 0.000 2.216 101 N HA -0.108 4.634 4.740 0.004 0.000 0.183 101 N C 1.715 177.197 175.510 -0.047 0.000 1.017 101 N CA 0.926 53.934 53.050 -0.070 0.000 0.861 101 N CB 0.140 38.578 38.487 -0.082 0.000 0.986 101 N HN -0.034 nan 8.380 nan 0.000 0.428 102 S N 0.843 116.505 115.700 -0.063 0.000 2.368 102 S HA -0.048 4.424 4.470 0.004 0.000 0.225 102 S C 1.853 176.443 174.600 -0.016 0.000 1.030 102 S CA 0.501 58.696 58.200 -0.007 0.000 0.999 102 S CB -0.128 63.068 63.200 -0.007 0.000 0.844 102 S HN 0.210 nan 8.310 nan 0.000 0.459 103 L N 1.760 122.940 121.223 -0.072 0.000 2.056 103 L HA 0.022 4.364 4.340 0.004 0.000 0.207 103 L C 2.240 179.070 176.870 -0.066 0.000 1.078 103 L CA 1.683 56.478 54.840 -0.075 0.000 0.749 103 L CB -0.914 41.084 42.059 -0.103 0.000 0.901 103 L HN 0.231 nan 8.230 nan 0.000 0.433 104 K N -0.400 119.966 120.400 -0.056 0.000 2.057 104 K HA -0.173 4.150 4.320 0.004 0.000 0.206 104 K C 2.109 178.688 176.600 -0.035 0.000 1.050 104 K CA 1.241 57.502 56.287 -0.044 0.000 0.935 104 K CB 0.075 32.554 32.500 -0.035 0.000 0.715 104 K HN 0.161 nan 8.250 nan 0.000 0.439 105 K N -0.178 120.211 120.400 -0.019 0.000 2.032 105 K HA -0.130 4.192 4.320 0.004 0.000 0.209 105 K C 2.005 178.589 176.600 -0.027 0.000 1.048 105 K CA 1.471 57.754 56.287 -0.007 0.000 0.927 105 K CB -0.137 32.378 32.500 0.024 0.000 0.712 105 K HN 0.206 nan 8.250 nan 0.000 0.441 106 A N 0.539 123.332 122.820 -0.045 0.000 2.169 106 A HA -0.067 4.255 4.320 0.004 0.000 0.212 106 A C 0.284 177.785 177.584 -0.138 0.000 1.153 106 A CA 0.304 52.274 52.037 -0.111 0.000 0.756 106 A CB 0.000 18.895 19.000 -0.174 0.000 0.813 106 A HN 0.356 nan 8.150 nan 0.000 0.471 107 Q N -1.325 118.414 119.800 -0.102 0.000 2.468 107 Q HA -0.168 4.174 4.340 0.004 0.000 0.289 107 Q C -0.967 174.951 176.000 -0.136 0.000 1.299 107 Q CA 0.777 56.520 55.803 -0.100 0.000 0.838 107 Q CB -1.862 26.824 28.738 -0.087 0.000 1.195 107 Q HN 0.666 nan 8.270 nan 0.000 0.456 108 L N -0.880 120.249 121.223 -0.158 0.000 2.319 108 L HA 0.371 4.713 4.340 0.004 0.000 0.267 108 L C 1.174 177.946 176.870 -0.164 0.000 1.011 108 L CA -0.900 53.812 54.840 -0.212 0.000 0.818 108 L CB 1.148 43.028 42.059 -0.298 0.000 1.316 108 L HN -0.060 nan 8.230 nan 0.000 0.432 109 D N -0.113 120.182 120.400 -0.175 0.000 2.240 109 D HA 0.015 4.657 4.640 0.004 0.000 0.206 109 D C -0.431 175.876 176.300 0.012 0.000 0.963 109 D CA 1.340 55.305 54.000 -0.057 0.000 0.863 109 D CB 0.429 41.240 40.800 0.019 0.000 0.973 109 D HN 0.441 nan 8.370 nan 0.000 0.501 110 Y N -2.008 118.242 120.300 -0.083 0.000 2.597 110 Y HA 0.609 5.161 4.550 0.003 0.000 0.340 110 Y C -1.204 174.649 175.900 -0.079 0.000 1.097 110 Y CA -1.396 56.643 58.100 -0.102 0.000 1.037 110 Y CB 1.244 39.637 38.460 -0.112 0.000 1.305 110 Y HN -0.344 nan 8.280 nan 0.000 0.463 111 V N 2.729 122.705 119.914 0.105 0.000 2.483 111 V HA 0.188 4.310 4.120 0.004 0.000 0.295 111 V C 0.056 176.184 176.094 0.057 0.000 1.035 111 V CA -0.389 61.944 62.300 0.055 0.000 0.896 111 V CB 1.728 33.525 31.823 -0.042 0.000 0.986 111 V HN 1.065 nan 8.190 nan 0.000 0.447 112 D N 3.142 123.471 120.400 -0.119 0.000 2.219 112 D HA 0.000 4.642 4.640 0.004 0.000 0.205 112 D C 0.057 176.039 176.300 -0.529 0.000 0.970 112 D CA 1.234 54.966 54.000 -0.446 0.000 0.851 112 D CB 0.624 40.801 40.800 -1.038 0.000 0.943 112 D HN 0.216 nan 8.370 nan 0.000 0.488 113 L N -0.397 120.604 121.223 -0.369 0.000 2.513 113 L HA 0.338 4.680 4.340 0.004 0.000 0.261 113 L C -2.088 174.785 176.870 0.005 0.000 0.945 113 L CA -0.866 53.890 54.840 -0.140 0.000 0.848 113 L CB 2.271 44.326 42.059 -0.006 0.000 1.334 113 L HN -0.249 nan 8.230 nan 0.000 0.407 114 Y N 4.877 125.106 120.300 -0.119 0.000 2.338 114 Y HA 0.782 5.334 4.550 0.003 0.000 0.333 114 Y C -1.532 174.336 175.900 -0.053 0.000 0.968 114 Y CA -1.059 56.979 58.100 -0.104 0.000 1.123 114 Y CB 1.482 39.874 38.460 -0.114 0.000 1.165 114 Y HN 0.580 nan 8.280 nan 0.000 0.452 115 L N 5.831 126.868 121.223 -0.310 0.000 2.319 115 L HA 0.591 4.933 4.340 0.004 0.000 0.267 115 L C -0.581 176.105 176.870 -0.307 0.000 1.011 115 L CA -1.154 53.549 54.840 -0.227 0.000 0.818 115 L CB 2.379 44.362 42.059 -0.127 0.000 1.316 115 L HN 0.475 nan 8.230 nan 0.000 0.432 116 I N 0.988 121.482 120.570 -0.126 0.000 2.308 116 I HA 0.035 4.207 4.170 0.004 0.000 0.293 116 I C 1.249 177.428 176.117 0.102 0.000 1.078 116 I CA 0.054 61.349 61.300 -0.007 0.000 1.292 116 I CB 0.641 38.672 38.000 0.052 0.000 1.423 116 I HN 0.712 nan 8.210 nan 0.000 0.493 117 H N 3.910 123.003 119.070 0.038 0.000 2.353 117 H HA -0.138 4.420 4.556 0.004 0.000 0.298 117 H C 0.835 176.218 175.328 0.091 0.000 1.103 117 H CA 1.301 57.394 56.048 0.075 0.000 1.293 117 H CB 0.467 30.341 29.762 0.188 0.000 1.372 117 H HN 0.563 nan 8.280 nan 0.000 0.501 118 S N -1.743 114.109 115.700 0.253 0.000 2.535 118 S HA 0.178 4.650 4.470 0.004 0.000 0.272 118 S C -2.402 172.283 174.600 0.140 0.000 1.149 118 S CA -1.206 57.062 58.200 0.114 0.000 0.888 118 S CB 1.939 65.044 63.200 -0.158 0.000 1.110 118 S HN 0.033 nan 8.310 nan 0.000 0.463 119 P HA 0.105 nan 4.420 nan 0.000 0.237 119 P C 0.125 177.294 177.300 -0.218 0.000 1.178 119 P CA 0.399 63.328 63.100 -0.285 0.000 0.766 119 P CB -0.077 31.091 31.700 -0.887 0.000 0.876 120 M N 0.523 119.897 119.600 -0.376 0.000 2.319 120 M HA 0.158 4.641 4.480 0.004 0.000 0.343 120 M C 0.133 176.086 176.300 -0.579 0.000 1.364 120 M CA -0.036 54.768 55.300 -0.827 0.000 1.292 120 M CB 0.296 32.234 32.600 -1.103 0.000 1.432 120 M HN -0.190 nan 8.290 nan 0.000 0.448 121 S N 2.925 118.496 115.700 -0.215 0.000 2.568 121 S HA 0.429 4.901 4.470 0.004 0.000 0.282 121 S C -0.235 174.270 174.600 -0.158 0.000 1.338 121 S CA -0.456 57.581 58.200 -0.271 0.000 1.045 121 S CB 0.811 64.057 63.200 0.077 0.000 0.873 121 S HN 0.414 nan 8.310 nan 0.000 0.516 122 L N 1.783 122.822 121.223 -0.306 0.000 2.333 122 L HA 0.474 4.816 4.340 0.004 0.000 0.263 122 L C 0.137 176.933 176.870 -0.123 0.000 1.014 122 L CA -0.776 53.974 54.840 -0.150 0.000 0.820 122 L CB 1.501 43.399 42.059 -0.268 0.000 1.352 122 L HN 0.621 nan 8.230 nan 0.000 0.421 123 K N 3.892 124.267 120.400 -0.042 0.000 2.472 123 K HA 0.101 4.423 4.320 0.004 0.000 0.280 123 K C -2.217 174.319 176.600 -0.108 0.000 1.028 123 K CA -0.986 55.272 56.287 -0.050 0.000 1.045 123 K CB 0.429 32.918 32.500 -0.019 0.000 0.902 123 K HN 0.276 nan 8.250 nan 0.000 0.478 124 P HA 0.169 nan 4.420 nan 0.000 0.272 124 P C -0.031 177.191 177.300 -0.130 0.000 1.223 124 P CA -0.048 62.939 63.100 -0.188 0.000 0.784 124 P CB 1.226 32.847 31.700 -0.130 0.000 0.923 125 G N 1.564 110.267 108.800 -0.162 0.000 2.356 125 G HA2 -0.033 3.929 3.960 0.004 0.000 0.266 125 G HA3 -0.033 3.929 3.960 0.004 0.000 0.266 125 G C 0.158 175.049 174.900 -0.016 0.000 1.312 125 G CA -0.393 44.674 45.100 -0.055 0.000 0.922 125 G HN 0.356 nan 8.290 nan 0.000 0.480 126 E N 0.409 120.636 120.200 0.045 0.000 2.122 126 E HA 0.058 4.410 4.350 0.004 0.000 0.190 126 E C 0.188 176.860 176.600 0.119 0.000 0.977 126 E CA 0.528 56.989 56.400 0.101 0.000 0.820 126 E CB 0.021 29.775 29.700 0.089 0.000 0.770 126 E HN 0.519 nan 8.360 nan 0.000 0.462 127 E N 1.432 121.685 120.200 0.089 0.000 2.392 127 E HA -0.010 4.342 4.350 0.004 0.000 0.264 127 E C 0.995 177.689 176.600 0.156 0.000 1.024 127 E CA 0.058 56.522 56.400 0.106 0.000 0.903 127 E CB 1.436 31.189 29.700 0.089 0.000 0.963 127 E HN 0.159 nan 8.360 nan 0.000 0.432 128 L N 1.285 122.604 121.223 0.160 0.000 2.072 128 L HA -0.080 4.263 4.340 0.004 0.000 0.205 128 L C 1.455 178.542 176.870 0.362 0.000 1.079 128 L CA 0.989 55.952 54.840 0.205 0.000 0.752 128 L CB 0.148 42.154 42.059 -0.088 0.000 0.906 128 L HN 0.325 nan 8.230 nan 0.000 0.436 129 S N 0.699 116.529 115.700 0.216 0.000 2.406 129 S HA 0.325 4.797 4.470 0.004 0.000 0.224 129 S C -2.413 172.285 174.600 0.163 0.000 1.426 129 S CA -1.517 56.816 58.200 0.223 0.000 1.179 129 S CB 0.480 63.813 63.200 0.221 0.000 1.042 129 S HN -0.060 nan 8.310 nan 0.000 0.479 130 P HA 0.216 nan 4.420 nan 0.000 0.276 130 P C -0.348 176.998 177.300 0.077 0.000 1.253 130 P CA -0.002 63.147 63.100 0.083 0.000 0.766 130 P CB 1.113 32.842 31.700 0.048 0.000 0.845 131 T N 1.534 116.129 114.554 0.068 0.000 2.916 131 T HA 0.466 4.818 4.350 0.004 0.000 0.292 131 T C -0.740 173.975 174.700 0.025 0.000 1.064 131 T CA -0.661 61.472 62.100 0.055 0.000 1.011 131 T CB 1.188 70.109 68.868 0.088 0.000 1.152 131 T HN 0.400 nan 8.240 nan 0.000 0.510 132 D N 1.054 121.456 120.400 0.004 0.000 2.466 132 D HA 0.199 4.841 4.640 0.004 0.000 0.262 132 D C 1.409 177.711 176.300 0.004 0.000 1.177 132 D CA -0.579 53.417 54.000 -0.006 0.000 1.035 132 D CB 0.344 41.126 40.800 -0.030 0.000 1.105 132 D HN 0.677 nan 8.370 nan 0.000 0.551 133 E N 0.574 120.773 120.200 -0.001 0.000 2.233 133 E HA -0.320 4.032 4.350 0.004 0.000 0.199 133 E C 0.200 176.801 176.600 0.003 0.000 1.004 133 E CA 1.374 57.776 56.400 0.003 0.000 0.819 133 E CB -0.801 28.898 29.700 -0.002 0.000 0.738 133 E HN 0.620 nan 8.360 nan 0.000 0.478 134 N N 0.163 118.862 118.700 -0.002 0.000 2.314 134 N HA 0.181 4.923 4.740 0.004 0.000 0.200 134 N C 0.796 176.311 175.510 0.008 0.000 1.135 134 N CA 0.287 53.335 53.050 -0.003 0.000 0.835 134 N CB 0.676 39.155 38.487 -0.013 0.000 0.989 134 N HN 0.400 nan 8.380 nan 0.000 0.478 135 G N 1.111 109.924 108.800 0.022 0.000 2.189 135 G HA2 -0.339 3.623 3.960 0.004 0.000 0.267 135 G HA3 -0.339 3.623 3.960 0.004 0.000 0.267 135 G C -0.016 174.923 174.900 0.066 0.000 0.975 135 G CA 0.113 45.242 45.100 0.047 0.000 0.644 135 G HN 0.297 nan 8.290 nan 0.000 0.537 136 K N 0.519 120.938 120.400 0.032 0.000 2.276 136 K HA 0.480 4.802 4.320 0.004 0.000 0.283 136 K C 0.695 177.303 176.600 0.013 0.000 1.044 136 K CA -0.658 55.642 56.287 0.022 0.000 0.944 136 K CB 1.942 34.414 32.500 -0.046 0.000 1.012 136 K HN 0.044 nan 8.250 nan 0.000 0.472 137 V N 5.260 125.223 119.914 0.081 0.000 2.585 137 V HA 0.015 4.137 4.120 0.004 0.000 0.296 137 V C 0.526 176.502 176.094 -0.196 0.000 1.035 137 V CA -0.008 62.338 62.300 0.077 0.000 1.084 137 V CB 0.052 32.059 31.823 0.306 0.000 0.953 137 V HN 0.577 nan 8.190 nan 0.000 0.483 138 I N 6.069 126.578 120.570 -0.101 0.000 2.337 138 I HA 0.329 4.502 4.170 0.004 0.000 0.291 138 I C 0.171 176.293 176.117 0.009 0.000 1.046 138 I CA 0.152 61.359 61.300 -0.156 0.000 1.324 138 I CB 0.122 38.086 38.000 -0.061 0.000 1.409 138 I HN 0.438 nan 8.210 nan 0.000 0.494 139 F N 3.888 123.834 119.950 -0.007 0.000 2.368 139 F HA 0.348 4.877 4.527 0.004 0.000 0.308 139 F C 0.501 176.267 175.800 -0.057 0.000 1.198 139 F CA -0.594 57.389 58.000 -0.028 0.000 1.130 139 F CB 0.852 39.768 39.000 -0.141 0.000 1.300 139 F HN 0.435 nan 8.300 nan 0.000 0.537 140 D N -0.230 120.272 120.400 0.169 0.000 2.559 140 D HA 0.512 5.154 4.640 0.004 0.000 0.250 140 D C -1.308 175.020 176.300 0.047 0.000 1.135 140 D CA -0.459 53.578 54.000 0.063 0.000 0.955 140 D CB 1.900 42.709 40.800 0.014 0.000 1.442 140 D HN 0.318 nan 8.370 nan 0.000 0.471 141 I N 1.770 122.358 120.570 0.030 0.000 2.411 141 I HA 0.406 4.578 4.170 0.004 0.000 0.284 141 I C -0.881 175.261 176.117 0.042 0.000 1.012 141 I CA -0.786 60.529 61.300 0.025 0.000 1.119 141 I CB 1.688 39.691 38.000 0.006 0.000 1.261 141 I HN 0.061 nan 8.210 nan 0.000 0.448 142 V N 3.997 123.949 119.914 0.064 0.000 2.709 142 V HA 0.276 4.398 4.120 0.004 0.000 0.308 142 V C -0.530 175.594 176.094 0.050 0.000 1.062 142 V CA -0.739 61.602 62.300 0.069 0.000 0.901 142 V CB 2.486 34.380 31.823 0.118 0.000 1.003 142 V HN 0.600 nan 8.190 nan 0.000 0.425 143 D N 3.051 123.475 120.400 0.041 0.000 2.344 143 D HA 0.209 4.851 4.640 0.004 0.000 0.253 143 D C 1.023 177.346 176.300 0.039 0.000 1.255 143 D CA 0.098 54.117 54.000 0.032 0.000 0.894 143 D CB 1.067 41.889 40.800 0.035 0.000 1.067 143 D HN 0.483 nan 8.370 nan 0.000 0.492 144 L N 2.854 124.089 121.223 0.021 0.000 2.353 144 L HA -0.172 4.171 4.340 0.004 0.000 0.220 144 L C 2.302 179.245 176.870 0.122 0.000 1.133 144 L CA 0.373 55.231 54.840 0.030 0.000 0.798 144 L CB -0.203 41.857 42.059 0.002 0.000 0.922 144 L HN 0.526 nan 8.230 nan 0.000 0.445 145 C N -0.578 118.787 119.300 0.109 0.000 2.450 145 C HA -0.118 4.344 4.460 0.004 0.000 0.279 145 C C 3.059 178.157 174.990 0.180 0.000 1.335 145 C CA 1.402 60.516 59.018 0.159 0.000 1.749 145 C CB -0.871 26.929 27.740 0.100 0.000 1.963 145 C HN 0.680 nan 8.230 nan 0.000 0.501 146 T N -1.879 112.746 114.554 0.117 0.000 2.942 146 T HA -0.112 4.240 4.350 0.004 0.000 0.265 146 T C 1.534 176.291 174.700 0.096 0.000 1.062 146 T CA 2.090 64.246 62.100 0.094 0.000 1.139 146 T CB -0.679 68.228 68.868 0.066 0.000 0.883 146 T HN 0.456 nan 8.240 nan 0.000 0.468 147 T N 0.414 115.028 114.554 0.101 0.000 2.777 147 T HA -0.060 4.293 4.350 0.004 0.000 0.266 147 T C 1.432 176.204 174.700 0.120 0.000 1.040 147 T CA 1.052 63.200 62.100 0.080 0.000 1.141 147 T CB -0.561 68.306 68.868 -0.002 0.000 0.868 147 T HN 0.567 nan 8.240 nan 0.000 0.444 148 W N 2.088 123.390 121.300 0.003 0.000 2.363 148 W HA -0.102 4.560 4.660 0.003 0.000 0.296 148 W C 1.812 178.358 176.519 0.045 0.000 1.212 148 W CA 1.128 58.483 57.345 0.018 0.000 1.260 148 W CB -0.085 29.391 29.460 0.027 0.000 1.131 148 W HN 0.408 nan 8.180 nan 0.000 0.530 149 E N 0.225 120.454 120.200 0.049 0.000 2.153 149 E HA -0.171 4.181 4.350 0.004 0.000 0.194 149 E C 2.351 178.899 176.600 -0.086 0.000 0.988 149 E CA 1.281 57.666 56.400 -0.025 0.000 0.811 149 E CB -0.321 29.413 29.700 0.058 0.000 0.746 149 E HN 0.221 nan 8.360 nan 0.000 0.466 150 A N 0.550 123.336 122.820 -0.057 0.000 1.968 150 A HA -0.143 4.179 4.320 0.004 0.000 0.217 150 A C 2.035 179.552 177.584 -0.112 0.000 1.169 150 A CA 0.996 53.004 52.037 -0.048 0.000 0.638 150 A CB -0.254 18.748 19.000 0.005 0.000 0.812 150 A HN 0.134 nan 8.150 nan 0.000 0.446 151 M N 0.123 119.591 119.600 -0.221 0.000 2.175 151 M HA -0.104 4.378 4.480 0.004 0.000 0.264 151 M C 1.778 177.823 176.300 -0.424 0.000 1.063 151 M CA 1.665 56.761 55.300 -0.339 0.000 1.119 151 M CB -0.456 31.779 32.600 -0.607 0.000 1.377 151 M HN 0.539 nan 8.290 nan 0.000 0.415 152 E N -0.686 119.232 120.200 -0.470 0.000 2.106 152 E HA -0.238 4.114 4.350 0.004 0.000 0.192 152 E C 1.907 178.466 176.600 -0.068 0.000 0.984 152 E CA 1.198 57.468 56.400 -0.217 0.000 0.806 152 E CB -0.320 29.355 29.700 -0.042 0.000 0.750 152 E HN 0.516 nan 8.360 nan 0.000 0.458 153 K N 0.967 121.323 120.400 -0.073 0.000 2.209 153 K HA -0.137 4.185 4.320 0.004 0.000 0.204 153 K C 1.906 178.466 176.600 -0.068 0.000 1.048 153 K CA 1.283 57.549 56.287 -0.036 0.000 0.940 153 K CB -0.117 32.365 32.500 -0.031 0.000 0.729 153 K HN 0.148 nan 8.250 nan 0.000 0.451 154 C N 1.308 120.542 119.300 -0.110 0.000 2.450 154 C HA 0.041 4.504 4.460 0.004 0.000 0.279 154 C C 2.596 177.492 174.990 -0.157 0.000 1.335 154 C CA 0.352 59.295 59.018 -0.124 0.000 1.749 154 C CB -0.440 27.223 27.740 -0.127 0.000 1.963 154 C HN 0.495 nan 8.230 nan 0.000 0.501 155 K N 1.078 121.344 120.400 -0.224 0.000 2.103 155 K HA -0.095 4.227 4.320 0.004 0.000 0.204 155 K C 1.454 177.930 176.600 -0.208 0.000 1.052 155 K CA 1.435 57.532 56.287 -0.317 0.000 0.945 155 K CB -0.506 31.596 32.500 -0.664 0.000 0.722 155 K HN 0.385 nan 8.250 nan 0.000 0.443 156 D N 0.574 120.920 120.400 -0.089 0.000 2.123 156 D HA -0.147 4.495 4.640 0.004 0.000 0.196 156 D C 1.516 177.805 176.300 -0.017 0.000 0.992 156 D CA 1.409 55.425 54.000 0.027 0.000 0.833 156 D CB -0.024 40.818 40.800 0.070 0.000 0.954 156 D HN 0.271 nan 8.370 nan 0.000 0.455 157 A N -0.555 122.238 122.820 -0.045 0.000 2.167 157 A HA 0.336 4.658 4.320 0.004 0.000 0.214 157 A C 1.833 179.382 177.584 -0.057 0.000 1.151 157 A CA 1.379 53.389 52.037 -0.045 0.000 0.735 157 A CB -0.167 18.803 19.000 -0.049 0.000 0.802 157 A HN 0.295 nan 8.150 nan 0.000 0.467 158 G N -1.263 107.487 108.800 -0.083 0.000 2.157 158 G HA2 -0.262 3.700 3.960 0.004 0.000 0.248 158 G HA3 -0.262 3.700 3.960 0.004 0.000 0.248 158 G C 0.788 175.638 174.900 -0.084 0.000 0.979 158 G CA 0.455 45.497 45.100 -0.096 0.000 0.650 158 G HN 0.432 nan 8.290 nan 0.000 0.529 159 L N -0.209 120.961 121.223 -0.088 0.000 2.217 159 L HA 0.410 4.753 4.340 0.004 0.000 0.211 159 L C 1.625 178.441 176.870 -0.089 0.000 1.107 159 L CA 1.284 56.075 54.840 -0.081 0.000 0.783 159 L CB -0.146 41.836 42.059 -0.130 0.000 0.919 159 L HN 0.581 nan 8.230 nan 0.000 0.442 160 A N -0.947 121.794 122.820 -0.131 0.000 2.359 160 A HA 0.421 4.743 4.320 0.004 0.000 0.303 160 A C 0.452 177.921 177.584 -0.190 0.000 1.066 160 A CA -0.668 51.286 52.037 -0.137 0.000 0.730 160 A CB 1.233 20.151 19.000 -0.137 0.000 1.211 160 A HN -0.166 nan 8.150 nan 0.000 0.439 161 K N 0.718 120.976 120.400 -0.237 0.000 2.097 161 K HA 0.074 4.396 4.320 0.004 0.000 0.205 161 K C 0.327 176.756 176.600 -0.286 0.000 1.050 161 K CA 1.261 57.314 56.287 -0.391 0.000 0.938 161 K CB -0.063 32.037 32.500 -0.667 0.000 0.718 161 K HN 0.623 nan 8.250 nan 0.000 0.442 162 S N -0.028 115.544 115.700 -0.213 0.000 2.618 162 S HA 0.588 5.060 4.470 0.004 0.000 0.277 162 S C -0.731 173.830 174.600 -0.065 0.000 1.138 162 S CA -0.957 57.193 58.200 -0.083 0.000 0.844 162 S CB 2.198 65.415 63.200 0.028 0.000 1.127 162 S HN 0.203 nan 8.310 nan 0.000 0.474 163 I N -1.229 119.329 120.570 -0.021 0.000 2.865 163 I HA 1.001 5.173 4.170 0.004 0.000 0.302 163 I C -0.185 176.053 176.117 0.201 0.000 1.140 163 I CA -0.530 60.779 61.300 0.015 0.000 1.021 163 I CB 1.241 39.125 38.000 -0.194 0.000 1.233 163 I HN 0.808 nan 8.210 nan 0.000 0.427 164 G N 3.213 112.145 108.800 0.219 0.000 2.706 164 G HA2 0.714 4.676 3.960 0.004 0.000 0.307 164 G HA3 0.714 4.676 3.960 0.004 0.000 0.307 164 G C -1.136 173.810 174.900 0.076 0.000 1.307 164 G CA 0.001 45.224 45.100 0.206 0.000 0.790 164 G HN 1.252 nan 8.290 nan 0.000 0.503 165 V N -3.069 116.742 119.914 -0.172 0.000 3.164 165 V HA 0.968 5.090 4.120 0.004 0.000 0.313 165 V C -0.288 175.670 176.094 -0.227 0.000 1.188 165 V CA -0.604 61.441 62.300 -0.426 0.000 1.058 165 V CB 1.467 32.508 31.823 -1.304 0.000 1.110 165 V HN 1.391 nan 8.190 nan 0.000 0.453 166 S N 0.952 116.573 115.700 -0.131 0.000 2.546 166 S HA 0.528 5.000 4.470 0.004 0.000 0.272 166 S C -0.270 174.510 174.600 0.299 0.000 1.140 166 S CA -0.087 58.178 58.200 0.109 0.000 0.920 166 S CB 0.829 64.096 63.200 0.112 0.000 1.083 166 S HN 1.246 nan 8.310 nan 0.000 0.476 167 N N 1.288 120.164 118.700 0.294 0.000 2.776 167 N HA -0.154 4.588 4.740 0.004 0.000 0.250 167 N C -0.913 174.727 175.510 0.217 0.000 1.112 167 N CA 0.960 54.151 53.050 0.236 0.000 0.733 167 N CB -1.663 36.926 38.487 0.169 0.000 1.097 167 N HN 0.615 nan 8.380 nan 0.000 0.558 168 F N 1.116 121.039 119.950 -0.045 0.000 2.385 168 F HA 0.280 4.809 4.527 0.003 0.000 0.336 168 F C 1.394 177.147 175.800 -0.078 0.000 1.100 168 F CA -1.046 56.904 58.000 -0.083 0.000 1.116 168 F CB 0.884 39.837 39.000 -0.077 0.000 1.166 168 F HN 0.042 nan 8.300 nan 0.000 0.511 169 N N 1.712 120.398 118.700 -0.022 0.000 2.538 169 N HA 0.271 5.013 4.740 0.004 0.000 0.292 169 N C 0.805 176.245 175.510 -0.117 0.000 1.262 169 N CA -0.785 52.229 53.050 -0.059 0.000 0.976 169 N CB 0.353 38.766 38.487 -0.124 0.000 1.161 169 N HN 0.558 nan 8.380 nan 0.000 0.598 170 R N -0.328 120.003 120.500 -0.282 0.000 2.096 170 R HA -0.182 4.160 4.340 0.004 0.000 0.240 170 R C 2.093 178.144 176.300 -0.415 0.000 1.139 170 R CA 1.662 57.426 56.100 -0.560 0.000 0.952 170 R CB -0.222 29.512 30.300 -0.944 0.000 0.854 170 R HN 0.749 nan 8.270 nan 0.000 0.436 171 R N 0.528 120.830 120.500 -0.331 0.000 2.080 171 R HA -0.201 4.141 4.340 0.004 0.000 0.236 171 R C 2.195 178.408 176.300 -0.146 0.000 1.137 171 R CA 2.248 58.214 56.100 -0.222 0.000 0.943 171 R CB -0.286 29.896 30.300 -0.197 0.000 0.846 171 R HN 0.415 nan 8.270 nan 0.000 0.431 172 Q N 0.251 119.960 119.800 -0.151 0.000 2.170 172 Q HA -0.133 4.209 4.340 0.004 0.000 0.203 172 Q C 2.279 178.328 176.000 0.082 0.000 0.976 172 Q CA 1.588 57.312 55.803 -0.131 0.000 0.858 172 Q CB -0.048 28.458 28.738 -0.387 0.000 0.907 172 Q HN 0.430 nan 8.270 nan 0.000 0.433 173 L N 0.403 121.694 121.223 0.114 0.000 2.023 173 L HA -0.171 4.171 4.340 0.004 0.000 0.205 173 L C 2.181 179.099 176.870 0.080 0.000 1.073 173 L CA 1.167 56.093 54.840 0.144 0.000 0.745 173 L CB -0.366 41.828 42.059 0.224 0.000 0.900 173 L HN 0.231 nan 8.230 nan 0.000 0.435 174 E N -0.107 120.140 120.200 0.077 0.000 2.130 174 E HA -0.328 4.024 4.350 0.004 0.000 0.196 174 E C 2.119 178.728 176.600 0.015 0.000 0.998 174 E CA 1.711 58.158 56.400 0.079 0.000 0.806 174 E CB -0.242 29.474 29.700 0.027 0.000 0.738 174 E HN 0.468 nan 8.360 nan 0.000 0.459 175 M N 0.632 120.225 119.600 -0.012 0.000 2.080 175 M HA -0.206 4.277 4.480 0.004 0.000 0.260 175 M C 2.095 178.376 176.300 -0.033 0.000 1.068 175 M CA 1.687 56.974 55.300 -0.022 0.000 1.109 175 M CB -0.018 32.562 32.600 -0.032 0.000 1.342 175 M HN 0.076 nan 8.290 nan 0.000 0.405 176 I N 0.188 120.714 120.570 -0.074 0.000 2.286 176 I HA -0.261 3.912 4.170 0.004 0.000 0.245 176 I C 2.210 178.231 176.117 -0.160 0.000 1.104 176 I CA 0.843 62.023 61.300 -0.200 0.000 1.397 176 I CB -0.237 37.470 38.000 -0.489 0.000 1.072 176 I HN 0.374 nan 8.210 nan 0.000 0.417 177 L N 0.564 121.726 121.223 -0.102 0.000 2.083 177 L HA -0.212 4.130 4.340 0.004 0.000 0.209 177 L C 1.593 178.453 176.870 -0.017 0.000 1.083 177 L CA 1.228 56.037 54.840 -0.051 0.000 0.752 177 L CB -0.585 41.474 42.059 -0.000 0.000 0.899 177 L HN 0.366 nan 8.230 nan 0.000 0.433 178 N N -0.014 118.682 118.700 -0.006 0.000 2.336 178 N HA -0.022 4.720 4.740 0.004 0.000 0.189 178 N C 0.483 175.998 175.510 0.007 0.000 1.113 178 N CA 0.192 53.244 53.050 0.004 0.000 0.858 178 N CB 0.151 38.643 38.487 0.009 0.000 0.970 178 N HN 0.288 nan 8.380 nan 0.000 0.471 179 K N 3.058 123.463 120.400 0.008 0.000 2.447 179 K HA 0.075 4.397 4.320 0.004 0.000 0.281 179 K C -2.287 174.335 176.600 0.036 0.000 1.031 179 K CA -1.110 55.195 56.287 0.030 0.000 1.019 179 K CB 0.592 33.126 32.500 0.056 0.000 0.918 179 K HN -0.063 nan 8.250 nan 0.000 0.476 180 P HA 0.026 nan 4.420 nan 0.000 0.268 180 P C 0.357 177.676 177.300 0.031 0.000 1.205 180 P CA 0.470 63.585 63.100 0.025 0.000 0.771 180 P CB 0.686 32.397 31.700 0.020 0.000 0.858 181 G N 1.368 110.179 108.800 0.019 0.000 2.168 181 G HA2 -0.293 3.669 3.960 0.004 0.000 0.263 181 G HA3 -0.293 3.669 3.960 0.004 0.000 0.263 181 G C 0.014 174.926 174.900 0.021 0.000 0.977 181 G CA 0.074 45.182 45.100 0.013 0.000 0.659 181 G HN 0.642 nan 8.290 nan 0.000 0.533 182 L N 0.056 121.306 121.223 0.044 0.000 2.615 182 L HA 0.363 4.705 4.340 0.004 0.000 0.284 182 L C 1.395 178.269 176.870 0.008 0.000 1.237 182 L CA 1.544 56.436 54.840 0.086 0.000 0.905 182 L CB 0.412 42.525 42.059 0.090 0.000 1.149 182 L HN 0.257 nan 8.230 nan 0.000 0.499 183 K N 3.910 124.293 120.400 -0.029 0.000 2.287 183 K HA 0.169 4.491 4.320 0.004 0.000 0.199 183 K C -0.789 175.506 176.600 -0.509 0.000 1.061 183 K CA 0.501 56.586 56.287 -0.337 0.000 0.976 183 K CB 0.364 32.568 32.500 -0.493 0.000 0.898 183 K HN 0.531 nan 8.250 nan 0.000 0.492 184 Y N 1.140 121.557 120.300 0.196 0.000 2.354 184 Y HA 0.304 4.856 4.550 0.003 0.000 0.330 184 Y C -0.429 175.724 175.900 0.423 0.000 1.011 184 Y CA -1.182 57.058 58.100 0.233 0.000 1.099 184 Y CB 1.454 40.004 38.460 0.150 0.000 1.179 184 Y HN -0.328 nan 8.280 nan 0.000 0.442 185 K N 4.660 125.281 120.400 0.368 0.000 2.202 185 K HA 0.262 4.584 4.320 0.004 0.000 0.264 185 K C -2.517 174.251 176.600 0.280 0.000 1.010 185 K CA -1.647 54.762 56.287 0.203 0.000 0.940 185 K CB 0.558 33.102 32.500 0.074 0.000 0.983 185 K HN 0.310 nan 8.250 nan 0.000 0.475 186 P HA -0.040 nan 4.420 nan 0.000 0.271 186 P C 0.811 178.163 177.300 0.086 0.000 1.216 186 P CA -0.094 63.077 63.100 0.119 0.000 0.771 186 P CB 0.684 32.222 31.700 -0.269 0.000 0.864 187 V N 0.827 120.819 119.914 0.129 0.000 3.041 187 V HA -0.022 4.100 4.120 0.004 0.000 0.260 187 V C 1.010 177.132 176.094 0.047 0.000 1.105 187 V CA 1.001 63.352 62.300 0.084 0.000 1.125 187 V CB -1.426 30.463 31.823 0.110 0.000 0.730 187 V HN 0.781 nan 8.190 nan 0.000 0.479 188 C N -1.197 118.125 119.300 0.037 0.000 3.320 188 C HA 0.782 5.244 4.460 0.004 0.000 0.335 188 C C -1.035 173.945 174.990 -0.017 0.000 1.430 188 C CA -0.664 58.366 59.018 0.019 0.000 1.271 188 C CB 1.192 28.963 27.740 0.052 0.000 1.609 188 C HN 0.365 nan 8.230 nan 0.000 0.457 189 N N 1.153 119.854 118.700 0.001 0.000 2.581 189 N HA 0.290 5.032 4.740 0.004 0.000 0.279 189 N C -1.341 174.202 175.510 0.054 0.000 1.124 189 N CA 0.085 53.135 53.050 -0.001 0.000 0.833 189 N CB 1.570 40.069 38.487 0.019 0.000 1.338 189 N HN 0.928 nan 8.380 nan 0.000 0.533 190 Q N 3.136 122.991 119.800 0.092 0.000 2.314 190 Q HA 0.503 4.845 4.340 0.004 0.000 0.257 190 Q C -0.552 175.609 176.000 0.269 0.000 0.975 190 Q CA -0.475 55.434 55.803 0.176 0.000 0.933 190 Q CB 0.623 29.478 28.738 0.195 0.000 1.195 190 Q HN 0.469 nan 8.270 nan 0.000 0.426 191 V N 0.382 120.378 119.914 0.138 0.000 3.167 191 V HA 0.539 4.661 4.120 0.004 0.000 0.310 191 V C -0.702 174.911 176.094 -0.802 0.000 1.207 191 V CA -1.215 61.062 62.300 -0.038 0.000 1.059 191 V CB 1.767 33.565 31.823 -0.041 0.000 1.079 191 V HN 0.841 nan 8.190 nan 0.000 0.446 192 E N 0.073 119.679 120.200 -0.991 0.000 2.324 192 E HA 0.441 4.794 4.350 0.004 0.000 0.271 192 E C -1.168 175.178 176.600 -0.424 0.000 1.028 192 E CA -0.195 55.648 56.400 -0.928 0.000 0.890 192 E CB 0.903 30.586 29.700 -0.028 0.000 1.004 192 E HN 0.942 nan 8.360 nan 0.000 0.431 193 C N 6.054 125.185 119.300 -0.282 0.000 2.716 193 C HA 0.573 5.035 4.460 0.004 0.000 0.366 193 C C -1.612 173.357 174.990 -0.035 0.000 1.073 193 C CA -0.398 58.464 59.018 -0.260 0.000 1.260 193 C CB -0.161 27.457 27.740 -0.202 0.000 1.755 193 C HN 1.037 nan 8.230 nan 0.000 0.475 194 H N 2.615 121.773 119.070 0.147 0.000 2.918 194 H HA 0.534 5.092 4.556 0.003 0.000 0.303 194 H C -2.844 172.585 175.328 0.167 0.000 1.380 194 H CA -1.460 54.689 56.048 0.169 0.000 1.134 194 H CB 0.043 29.918 29.762 0.187 0.000 1.842 194 H HN 0.062 nan 8.280 nan 0.000 0.533 195 P HA -0.118 nan 4.420 nan 0.000 0.221 195 P C 0.437 177.888 177.300 0.251 0.000 1.145 195 P CA 1.549 64.665 63.100 0.027 0.000 0.795 195 P CB -0.007 31.554 31.700 -0.232 0.000 0.775 196 Y N -3.494 117.051 120.300 0.408 0.000 2.500 196 Y HA 0.189 4.741 4.550 0.003 0.000 0.270 196 Y C 0.913 176.961 175.900 0.247 0.000 1.134 196 Y CA -0.364 57.913 58.100 0.295 0.000 1.293 196 Y CB 0.295 38.921 38.460 0.276 0.000 1.063 196 Y HN -0.129 nan 8.280 nan 0.000 0.534 197 F N 2.250 122.200 119.950 -0.000 0.000 2.971 197 F HA 0.162 4.691 4.527 0.003 0.000 0.373 197 F C 0.563 176.243 175.800 -0.201 0.000 1.288 197 F CA -0.670 57.203 58.000 -0.211 0.000 1.204 197 F CB 0.176 38.900 39.000 -0.459 0.000 1.852 197 F HN 0.056 nan 8.300 nan 0.000 0.624 198 N N 2.553 121.265 118.700 0.021 0.000 2.461 198 N HA -0.067 4.676 4.740 0.004 0.000 0.188 198 N C 0.048 175.469 175.510 -0.148 0.000 1.134 198 N CA -0.221 52.825 53.050 -0.007 0.000 0.878 198 N CB 0.067 38.670 38.487 0.193 0.000 0.972 198 N HN 0.420 nan 8.380 nan 0.000 0.456 199 R N 0.104 120.434 120.500 -0.283 0.000 3.405 199 R HA -0.150 4.192 4.340 0.004 0.000 0.258 199 R C 0.501 176.696 176.300 -0.174 0.000 1.030 199 R CA 0.525 56.442 56.100 -0.305 0.000 0.691 199 R CB -2.558 27.498 30.300 -0.407 0.000 1.093 199 R HN 0.331 nan 8.270 nan 0.000 0.448 200 S N 0.790 116.416 115.700 -0.124 0.000 2.359 200 S HA -0.176 4.296 4.470 0.004 0.000 0.223 200 S C 1.765 176.262 174.600 -0.171 0.000 1.039 200 S CA 1.730 59.864 58.200 -0.111 0.000 1.042 200 S CB 0.064 63.223 63.200 -0.070 0.000 0.915 200 S HN 0.518 nan 8.310 nan 0.000 0.439 201 K N 0.418 120.641 120.400 -0.294 0.000 2.057 201 K HA -0.063 4.259 4.320 0.004 0.000 0.207 201 K C 2.106 178.434 176.600 -0.453 0.000 1.049 201 K CA 1.023 56.969 56.287 -0.568 0.000 0.931 201 K CB -0.405 31.394 32.500 -1.168 0.000 0.714 201 K HN 0.191 nan 8.250 nan 0.000 0.440 202 L N 1.834 122.915 121.223 -0.236 0.000 2.046 202 L HA -0.108 4.234 4.340 0.004 0.000 0.208 202 L C 2.007 178.941 176.870 0.107 0.000 1.077 202 L CA 1.313 56.218 54.840 0.108 0.000 0.747 202 L CB -0.475 41.650 42.059 0.111 0.000 0.896 202 L HN 0.193 nan 8.230 nan 0.000 0.432 203 L N -0.870 120.345 121.223 -0.012 0.000 1.989 203 L HA -0.269 4.073 4.340 0.004 0.000 0.211 203 L C 2.122 178.991 176.870 -0.001 0.000 1.071 203 L CA 2.106 56.933 54.840 -0.021 0.000 0.749 203 L CB -0.548 41.467 42.059 -0.073 0.000 0.890 203 L HN 0.316 nan 8.230 nan 0.000 0.431 204 D N -0.595 119.795 120.400 -0.016 0.000 2.144 204 D HA -0.241 4.401 4.640 0.004 0.000 0.199 204 D C 1.834 178.158 176.300 0.041 0.000 0.984 204 D CA 1.232 55.227 54.000 -0.008 0.000 0.834 204 D CB -0.260 40.522 40.800 -0.029 0.000 0.955 204 D HN 0.369 nan 8.370 nan 0.000 0.465 205 F N 0.905 120.844 119.950 -0.018 0.000 2.102 205 F HA -0.210 4.319 4.527 0.003 0.000 0.298 205 F C 2.259 178.070 175.800 0.019 0.000 1.105 205 F CA 1.118 59.142 58.000 0.040 0.000 1.239 205 F CB -0.365 38.724 39.000 0.148 0.000 0.991 205 F HN -0.029 nan 8.300 nan 0.000 0.474 206 C N 1.095 120.425 119.300 0.050 0.000 2.413 206 C HA -0.172 4.290 4.460 0.004 0.000 0.276 206 C C 2.683 177.586 174.990 -0.146 0.000 1.248 206 C CA 1.435 60.416 59.018 -0.062 0.000 1.742 206 C CB -1.142 26.629 27.740 0.052 0.000 2.017 206 C HN 0.461 nan 8.230 nan 0.000 0.481 207 K N 1.351 121.691 120.400 -0.100 0.000 2.097 207 K HA -0.141 4.181 4.320 0.004 0.000 0.206 207 K C 2.165 178.685 176.600 -0.133 0.000 1.049 207 K CA 1.784 58.014 56.287 -0.095 0.000 0.933 207 K CB -0.287 32.173 32.500 -0.067 0.000 0.717 207 K HN 0.643 nan 8.250 nan 0.000 0.442 208 S N 0.742 116.330 115.700 -0.187 0.000 2.447 208 S HA -0.054 4.418 4.470 0.004 0.000 0.233 208 S C 1.427 175.876 174.600 -0.251 0.000 1.006 208 S CA 0.869 58.947 58.200 -0.203 0.000 0.957 208 S CB 0.085 63.157 63.200 -0.214 0.000 0.773 208 S HN 0.073 nan 8.310 nan 0.000 0.507 209 K N 0.708 120.910 120.400 -0.329 0.000 2.373 209 K HA 0.195 4.517 4.320 0.004 0.000 0.202 209 K C -0.026 176.477 176.600 -0.163 0.000 1.025 209 K CA 0.453 56.572 56.287 -0.279 0.000 1.115 209 K CB -0.135 32.124 32.500 -0.401 0.000 0.858 209 K HN 0.332 nan 8.250 nan 0.000 0.525 210 D N 0.834 121.155 120.400 -0.133 0.000 2.907 210 D HA -0.159 4.483 4.640 0.004 0.000 0.226 210 D C -0.997 175.264 176.300 -0.065 0.000 1.141 210 D CA 0.366 54.316 54.000 -0.083 0.000 0.779 210 D CB -0.742 40.019 40.800 -0.065 0.000 1.095 210 D HN 0.053 nan 8.370 nan 0.000 0.430 211 I N 0.978 121.502 120.570 -0.077 0.000 2.354 211 I HA 0.317 4.489 4.170 0.004 0.000 0.292 211 I C 0.840 176.939 176.117 -0.031 0.000 0.989 211 I CA -1.389 59.883 61.300 -0.047 0.000 1.188 211 I CB 1.133 39.102 38.000 -0.050 0.000 1.342 211 I HN 0.023 nan 8.210 nan 0.000 0.457 212 V N 6.727 126.633 119.914 -0.013 0.000 2.607 212 V HA 0.506 4.628 4.120 0.004 0.000 0.289 212 V C -0.471 175.624 176.094 0.003 0.000 1.053 212 V CA -0.592 61.703 62.300 -0.008 0.000 0.996 212 V CB 1.719 33.541 31.823 -0.002 0.000 0.995 212 V HN 0.568 nan 8.190 nan 0.000 0.476 213 L N 5.704 126.924 121.223 -0.005 0.000 2.276 213 L HA 0.601 4.943 4.340 0.004 0.000 0.286 213 L C -0.245 176.629 176.870 0.007 0.000 1.061 213 L CA 0.260 55.098 54.840 -0.003 0.000 0.807 213 L CB 1.514 43.556 42.059 -0.028 0.000 1.177 213 L HN 0.691 nan 8.230 nan 0.000 0.429 214 V N 5.295 125.230 119.914 0.036 0.000 2.384 214 V HA 0.667 4.789 4.120 0.004 0.000 0.287 214 V C 0.261 176.394 176.094 0.064 0.000 1.020 214 V CA -0.670 61.670 62.300 0.066 0.000 0.850 214 V CB 1.272 33.165 31.823 0.118 0.000 0.987 214 V HN 0.903 nan 8.190 nan 0.000 0.436 215 A N 5.820 128.666 122.820 0.043 0.000 2.328 215 A HA 0.765 5.087 4.320 0.004 0.000 0.284 215 A C -0.678 176.982 177.584 0.128 0.000 1.160 215 A CA -0.325 51.727 52.037 0.024 0.000 0.818 215 A CB 0.242 19.247 19.000 0.009 0.000 1.087 215 A HN 1.021 nan 8.150 nan 0.000 0.504 216 Y N -0.356 120.014 120.300 0.117 0.000 2.562 216 Y HA 0.601 5.153 4.550 0.004 0.000 0.343 216 Y C 0.581 176.602 175.900 0.202 0.000 1.025 216 Y CA -0.556 57.619 58.100 0.125 0.000 1.082 216 Y CB 1.411 39.939 38.460 0.113 0.000 1.264 216 Y HN 0.747 nan 8.280 nan 0.000 0.478 217 S N -0.146 115.821 115.700 0.446 0.000 3.561 217 S HA -0.285 4.187 4.470 0.004 0.000 0.318 217 S C 1.041 175.820 174.600 0.298 0.000 1.181 217 S CA 0.692 59.108 58.200 0.360 0.000 0.916 217 S CB -1.583 61.943 63.200 0.543 0.000 0.966 217 S HN 1.173 nan 8.310 nan 0.000 0.550 218 A N -0.109 122.849 122.820 0.230 0.000 2.121 218 A HA 0.179 4.501 4.320 0.004 0.000 0.218 218 A C 1.445 179.109 177.584 0.134 0.000 1.154 218 A CA 1.176 53.335 52.037 0.204 0.000 0.679 218 A CB -0.202 18.886 19.000 0.146 0.000 0.795 218 A HN 0.648 nan 8.150 nan 0.000 0.458 219 L N -1.793 119.472 121.223 0.071 0.000 2.818 219 L HA 0.380 4.723 4.340 0.004 0.000 0.243 219 L C 1.375 178.192 176.870 -0.088 0.000 1.185 219 L CA 0.297 55.141 54.840 0.007 0.000 0.988 219 L CB -0.121 41.950 42.059 0.019 0.000 1.292 219 L HN 0.553 nan 8.230 nan 0.000 0.519 220 G N 0.399 109.107 108.800 -0.153 0.000 2.134 220 G HA2 -0.185 3.777 3.960 0.004 0.000 0.225 220 G HA3 -0.185 3.777 3.960 0.004 0.000 0.225 220 G C -0.084 174.498 174.900 -0.529 0.000 1.944 220 G CA 0.097 44.918 45.100 -0.465 0.000 1.512 220 G HN 0.526 nan 8.290 nan 0.000 0.493 221 S N -1.744 113.721 115.700 -0.393 0.000 2.683 221 S HA 0.438 4.910 4.470 0.004 0.000 0.264 221 S C 0.120 174.648 174.600 -0.120 0.000 1.066 221 S CA 0.617 58.720 58.200 -0.162 0.000 0.846 221 S CB 0.689 63.803 63.200 -0.143 0.000 1.114 221 S HN 0.850 nan 8.310 nan 0.000 0.476 222 Q N 0.147 119.935 119.800 -0.019 0.000 2.444 222 Q HA 0.275 4.617 4.340 0.004 0.000 0.206 222 Q C -0.229 175.774 176.000 0.005 0.000 0.948 222 Q CA 0.051 55.848 55.803 -0.010 0.000 0.946 222 Q CB -0.219 28.532 28.738 0.021 0.000 1.027 222 Q HN 0.583 nan 8.270 nan 0.000 0.513 223 R N 1.905 122.412 120.500 0.012 0.000 3.333 223 R HA -0.136 4.206 4.340 0.004 0.000 0.256 223 R C -0.717 175.641 176.300 0.097 0.000 1.010 223 R CA 0.330 56.458 56.100 0.047 0.000 0.680 223 R CB -1.671 28.625 30.300 -0.006 0.000 1.102 223 R HN 0.300 nan 8.270 nan 0.000 0.440 224 D N 1.620 122.118 120.400 0.164 0.000 2.358 224 D HA 0.002 4.644 4.640 0.004 0.000 0.258 224 D C 1.202 177.587 176.300 0.141 0.000 1.223 224 D CA 0.092 54.197 54.000 0.175 0.000 0.886 224 D CB 0.816 41.808 40.800 0.321 0.000 1.120 224 D HN 0.115 nan 8.370 nan 0.000 0.482 225 K N 3.716 124.152 120.400 0.060 0.000 2.281 225 K HA -0.168 4.155 4.320 0.004 0.000 0.203 225 K C 1.675 178.245 176.600 -0.051 0.000 1.046 225 K CA 0.732 57.030 56.287 0.019 0.000 0.938 225 K CB 0.153 32.650 32.500 -0.005 0.000 0.737 225 K HN 0.441 nan 8.250 nan 0.000 0.458 226 R N -0.687 119.725 120.500 -0.148 0.000 2.115 226 R HA -0.086 4.256 4.340 0.004 0.000 0.226 226 R C 1.254 177.208 176.300 -0.577 0.000 1.100 226 R CA 1.423 57.235 56.100 -0.480 0.000 0.980 226 R CB 0.019 29.864 30.300 -0.758 0.000 0.875 226 R HN 0.342 nan 8.270 nan 0.000 0.445 227 W N -0.258 121.166 121.300 0.207 0.000 2.714 227 W HA 0.212 4.874 4.660 0.003 0.000 0.353 227 W C 0.095 176.829 176.519 0.358 0.000 0.999 227 W CA -0.608 56.937 57.345 0.332 0.000 1.629 227 W CB 0.450 30.143 29.460 0.389 0.000 1.106 227 W HN -0.224 nan 8.180 nan 0.000 0.545 228 V N -0.689 119.471 119.914 0.409 0.000 2.863 228 V HA 0.373 4.495 4.120 0.004 0.000 0.307 228 V C 0.129 176.368 176.094 0.242 0.000 1.061 228 V CA -0.816 61.702 62.300 0.363 0.000 1.024 228 V CB 1.409 33.405 31.823 0.290 0.000 1.049 228 V HN -0.051 nan 8.190 nan 0.000 0.471 229 D N 4.366 124.901 120.400 0.225 0.000 2.346 229 D HA 0.227 4.869 4.640 0.004 0.000 0.260 229 D C -1.209 175.146 176.300 0.092 0.000 1.252 229 D CA -1.942 52.117 54.000 0.099 0.000 0.895 229 D CB 1.644 42.452 40.800 0.014 0.000 1.097 229 D HN 0.490 nan 8.370 nan 0.000 0.489 230 P HA -0.132 nan 4.420 nan 0.000 0.219 230 P C 0.489 177.807 177.300 0.029 0.000 1.146 230 P CA 0.873 63.996 63.100 0.040 0.000 0.808 230 P CB 0.395 32.103 31.700 0.013 0.000 0.779 231 N N -0.221 118.483 118.700 0.007 0.000 2.336 231 N HA 0.010 4.752 4.740 0.004 0.000 0.189 231 N C 0.477 175.979 175.510 -0.014 0.000 1.113 231 N CA 0.204 53.246 53.050 -0.012 0.000 0.858 231 N CB 0.053 38.516 38.487 -0.040 0.000 0.970 231 N HN 0.227 nan 8.380 nan 0.000 0.471 232 S N 2.169 117.881 115.700 0.020 0.000 2.549 232 S HA 0.280 4.752 4.470 0.004 0.000 0.279 232 S C -2.277 172.395 174.600 0.120 0.000 1.321 232 S CA -1.101 57.119 58.200 0.034 0.000 1.054 232 S CB 0.995 64.259 63.200 0.106 0.000 0.899 232 S HN 0.047 nan 8.310 nan 0.000 0.497 233 P HA 0.207 nan 4.420 nan 0.000 0.274 233 P C -0.720 176.775 177.300 0.326 0.000 1.231 233 P CA -0.638 62.545 63.100 0.140 0.000 0.790 233 P CB 0.500 32.206 31.700 0.011 0.000 0.951 234 V N 4.101 124.153 119.914 0.231 0.000 2.387 234 V HA -0.030 4.092 4.120 0.004 0.000 0.260 234 V C 2.046 178.254 176.094 0.190 0.000 1.054 234 V CA -0.152 62.252 62.300 0.172 0.000 0.967 234 V CB -0.037 31.834 31.823 0.081 0.000 1.036 234 V HN 0.525 nan 8.190 nan 0.000 0.481 235 L N 5.522 126.836 121.223 0.151 0.000 2.021 235 L HA -0.174 4.168 4.340 0.004 0.000 0.215 235 L C 1.908 178.727 176.870 -0.084 0.000 1.074 235 L CA 2.075 56.868 54.840 -0.079 0.000 0.760 235 L CB -0.220 41.708 42.059 -0.219 0.000 0.889 235 L HN 0.612 nan 8.230 nan 0.000 0.433 236 L N -0.890 120.301 121.223 -0.053 0.000 2.622 236 L HA -0.098 4.244 4.340 0.004 0.000 0.233 236 L C 1.727 178.595 176.870 -0.003 0.000 1.156 236 L CA 0.568 55.388 54.840 -0.033 0.000 0.866 236 L CB -0.496 41.546 42.059 -0.028 0.000 0.980 236 L HN 0.430 nan 8.230 nan 0.000 0.448 237 E N -0.901 119.313 120.200 0.023 0.000 2.498 237 E HA -0.010 4.342 4.350 0.004 0.000 0.203 237 E C 0.356 176.992 176.600 0.059 0.000 1.013 237 E CA -0.288 56.136 56.400 0.041 0.000 0.927 237 E CB 0.497 30.230 29.700 0.055 0.000 1.012 237 E HN 0.298 nan 8.360 nan 0.000 0.482 238 D N 1.556 121.995 120.400 0.064 0.000 2.487 238 D HA -0.045 4.597 4.640 0.004 0.000 0.243 238 D C -1.725 174.609 176.300 0.056 0.000 1.154 238 D CA -1.327 52.729 54.000 0.093 0.000 0.876 238 D CB 1.293 42.124 40.800 0.051 0.000 1.161 238 D HN -0.050 nan 8.370 nan 0.000 0.478 239 P HA -0.124 nan 4.420 nan 0.000 0.218 239 P C 1.482 178.802 177.300 0.034 0.000 1.148 239 P CA 0.392 63.517 63.100 0.042 0.000 0.822 239 P CB 0.356 32.081 31.700 0.042 0.000 0.784 240 V N -0.631 119.306 119.914 0.038 0.000 2.407 240 V HA -0.152 3.970 4.120 0.004 0.000 0.245 240 V C 2.412 178.517 176.094 0.018 0.000 1.041 240 V CA 1.359 63.675 62.300 0.027 0.000 1.040 240 V CB -1.093 30.746 31.823 0.027 0.000 0.671 240 V HN 0.053 nan 8.190 nan 0.000 0.455 241 L N -0.735 120.490 121.223 0.004 0.000 2.083 241 L HA -0.211 4.131 4.340 0.004 0.000 0.209 241 L C 2.596 179.473 176.870 0.012 0.000 1.083 241 L CA 1.445 56.283 54.840 -0.003 0.000 0.752 241 L CB -0.784 41.254 42.059 -0.035 0.000 0.899 241 L HN 0.404 nan 8.230 nan 0.000 0.433 242 C N -0.268 119.039 119.300 0.012 0.000 2.440 242 C HA -0.046 4.416 4.460 0.004 0.000 0.278 242 C C 3.128 178.125 174.990 0.013 0.000 1.295 242 C CA 0.594 59.619 59.018 0.011 0.000 1.738 242 C CB -0.890 26.857 27.740 0.012 0.000 1.987 242 C HN 0.599 nan 8.230 nan 0.000 0.492 243 A N 0.433 123.263 122.820 0.017 0.000 1.898 243 A HA -0.061 4.261 4.320 0.004 0.000 0.216 243 A C 2.100 179.699 177.584 0.024 0.000 1.181 243 A CA 1.310 53.356 52.037 0.015 0.000 0.620 243 A CB -0.557 18.452 19.000 0.017 0.000 0.819 243 A HN 0.601 nan 8.150 nan 0.000 0.442 244 L N -0.823 120.431 121.223 0.051 0.000 2.093 244 L HA -0.169 4.173 4.340 0.004 0.000 0.208 244 L C 3.093 180.036 176.870 0.121 0.000 1.085 244 L CA 0.898 55.809 54.840 0.117 0.000 0.755 244 L CB -0.575 41.574 42.059 0.150 0.000 0.904 244 L HN 0.446 nan 8.230 nan 0.000 0.435 245 A N 0.315 123.164 122.820 0.049 0.000 1.883 245 A HA -0.215 4.107 4.320 0.004 0.000 0.217 245 A C 2.345 179.919 177.584 -0.017 0.000 1.186 245 A CA 1.627 53.664 52.037 -0.001 0.000 0.624 245 A CB -0.322 18.669 19.000 -0.015 0.000 0.822 245 A HN 0.302 nan 8.150 nan 0.000 0.444 246 K N -0.317 120.075 120.400 -0.013 0.000 2.057 246 K HA -0.164 4.158 4.320 0.004 0.000 0.207 246 K C 2.188 178.759 176.600 -0.048 0.000 1.049 246 K CA 1.488 57.759 56.287 -0.027 0.000 0.931 246 K CB -0.242 32.246 32.500 -0.020 0.000 0.714 246 K HN 0.560 nan 8.250 nan 0.000 0.440 247 K N 0.722 121.083 120.400 -0.064 0.000 2.026 247 K HA -0.166 4.156 4.320 0.004 0.000 0.208 247 K C 1.709 178.171 176.600 -0.230 0.000 1.048 247 K CA 1.377 57.571 56.287 -0.156 0.000 0.929 247 K CB -0.008 32.368 32.500 -0.206 0.000 0.713 247 K HN 0.271 nan 8.250 nan 0.000 0.439 248 H N 0.166 119.193 119.070 -0.071 0.000 2.539 248 H HA 0.083 4.642 4.556 0.004 0.000 0.267 248 H C -0.020 175.192 175.328 -0.194 0.000 0.982 248 H CA 0.423 56.393 56.048 -0.129 0.000 1.146 248 H CB 0.505 30.138 29.762 -0.214 0.000 1.382 248 H HN 0.090 nan 8.280 nan 0.000 0.577 249 K N 1.129 121.492 120.400 -0.062 0.000 3.148 249 K HA -0.177 4.145 4.320 0.004 0.000 0.267 249 K C -0.072 176.448 176.600 -0.133 0.000 0.996 249 K CA 0.283 56.524 56.287 -0.077 0.000 0.737 249 K CB -0.435 32.033 32.500 -0.054 0.000 1.308 249 K HN 0.242 nan 8.250 nan 0.000 0.470 250 R N -1.356 119.039 120.500 -0.176 0.000 3.212 250 R HA 0.574 4.916 4.340 0.004 0.000 0.240 250 R C 0.238 176.460 176.300 -0.128 0.000 1.470 250 R CA -0.092 55.861 56.100 -0.245 0.000 1.041 250 R CB 0.334 30.285 30.300 -0.581 0.000 1.494 250 R HN 0.290 nan 8.270 nan 0.000 0.502 251 T N -2.197 112.296 114.554 -0.102 0.000 2.942 251 T HA 0.405 4.758 4.350 0.004 0.000 0.289 251 T C -2.146 172.543 174.700 -0.017 0.000 1.044 251 T CA -1.925 60.151 62.100 -0.039 0.000 1.023 251 T CB 2.346 71.207 68.868 -0.012 0.000 1.123 251 T HN 0.063 nan 8.240 nan 0.000 0.512 252 P HA -0.052 nan 4.420 nan 0.000 0.216 252 P C 1.642 178.951 177.300 0.014 0.000 1.150 252 P CA 1.608 64.709 63.100 0.002 0.000 0.837 252 P CB -0.278 31.418 31.700 -0.006 0.000 0.786 253 A N -0.577 122.255 122.820 0.020 0.000 1.877 253 A HA -0.169 4.153 4.320 0.004 0.000 0.216 253 A C 2.270 179.895 177.584 0.069 0.000 1.186 253 A CA 1.429 53.489 52.037 0.039 0.000 0.620 253 A CB -1.651 17.375 19.000 0.044 0.000 0.822 253 A HN 0.116 nan 8.150 nan 0.000 0.443 254 L N -0.241 121.028 121.223 0.077 0.000 2.083 254 L HA -0.176 4.166 4.340 0.004 0.000 0.209 254 L C 2.413 179.432 176.870 0.248 0.000 1.083 254 L CA 0.770 55.699 54.840 0.149 0.000 0.752 254 L CB -0.402 41.724 42.059 0.112 0.000 0.899 254 L HN 0.357 nan 8.230 nan 0.000 0.433 255 I N 0.052 120.726 120.570 0.174 0.000 2.226 255 I HA -0.251 3.921 4.170 0.004 0.000 0.245 255 I C 2.806 179.012 176.117 0.148 0.000 1.100 255 I CA 1.606 63.022 61.300 0.194 0.000 1.374 255 I CB -1.372 36.684 38.000 0.095 0.000 1.057 255 I HN 0.188 nan 8.210 nan 0.000 0.413 256 A N 0.840 123.718 122.820 0.096 0.000 1.969 256 A HA -0.120 4.202 4.320 0.004 0.000 0.218 256 A C 2.393 180.063 177.584 0.143 0.000 1.169 256 A CA 1.158 53.255 52.037 0.099 0.000 0.635 256 A CB -0.633 18.396 19.000 0.050 0.000 0.810 256 A HN 0.393 nan 8.150 nan 0.000 0.445 257 L N -1.569 119.712 121.223 0.098 0.000 2.044 257 L HA -0.081 4.261 4.340 0.004 0.000 0.205 257 L C 2.692 179.552 176.870 -0.017 0.000 1.075 257 L CA 1.412 56.277 54.840 0.042 0.000 0.747 257 L CB -0.440 41.626 42.059 0.012 0.000 0.903 257 L HN 0.288 nan 8.230 nan 0.000 0.435 258 R N -0.074 120.408 120.500 -0.029 0.000 2.105 258 R HA -0.248 4.094 4.340 0.004 0.000 0.239 258 R C 2.268 178.526 176.300 -0.071 0.000 1.135 258 R CA 1.607 57.604 56.100 -0.172 0.000 0.967 258 R CB -0.967 29.116 30.300 -0.362 0.000 0.861 258 R HN 0.411 nan 8.270 nan 0.000 0.442 259 Y N 0.549 120.804 120.300 -0.076 0.000 2.114 259 Y HA -0.323 4.229 4.550 0.003 0.000 0.282 259 Y C 1.887 177.755 175.900 -0.053 0.000 1.165 259 Y CA 1.912 59.983 58.100 -0.049 0.000 1.148 259 Y CB -0.002 38.452 38.460 -0.011 0.000 0.972 259 Y HN 0.138 nan 8.280 nan 0.000 0.504 260 Q N -0.032 119.677 119.800 -0.153 0.000 2.050 260 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 260 Q C 2.306 178.181 176.000 -0.209 0.000 0.980 260 Q CA 1.290 56.950 55.803 -0.239 0.000 0.840 260 Q CB -0.724 27.969 28.738 -0.076 0.000 0.898 260 Q HN 0.463 nan 8.270 nan 0.000 0.424 261 L N 1.319 122.445 121.223 -0.162 0.000 2.079 261 L HA -0.204 4.138 4.340 0.004 0.000 0.210 261 L C 2.257 179.043 176.870 -0.139 0.000 1.081 261 L CA 1.764 56.517 54.840 -0.144 0.000 0.752 261 L CB -0.662 41.284 42.059 -0.188 0.000 0.896 261 L HN 0.285 nan 8.230 nan 0.000 0.433 262 Q N -0.755 118.944 119.800 -0.168 0.000 2.378 262 Q HA -0.077 4.265 4.340 0.004 0.000 0.205 262 Q C 1.443 177.352 176.000 -0.152 0.000 0.954 262 Q CA 0.569 56.288 55.803 -0.140 0.000 0.901 262 Q CB 0.064 28.732 28.738 -0.118 0.000 0.981 262 Q HN 0.597 nan 8.270 nan 0.000 0.483 263 R N -0.843 119.520 120.500 -0.227 0.000 2.427 263 R HA 0.242 4.584 4.340 0.004 0.000 0.262 263 R C 0.641 176.848 176.300 -0.154 0.000 0.943 263 R CA 0.606 56.577 56.100 -0.216 0.000 1.081 263 R CB 0.259 30.347 30.300 -0.352 0.000 1.166 263 R HN 0.097 nan 8.270 nan 0.000 0.534 264 G N 0.889 109.615 108.800 -0.123 0.000 2.137 264 G HA2 -0.231 3.731 3.960 0.004 0.000 0.237 264 G HA3 -0.231 3.731 3.960 0.004 0.000 0.237 264 G C -0.185 174.669 174.900 -0.077 0.000 1.002 264 G CA 0.108 45.160 45.100 -0.081 0.000 0.702 264 G HN 0.190 nan 8.290 nan 0.000 0.515 265 V N 0.595 120.448 119.914 -0.101 0.000 2.435 265 V HA 0.541 4.664 4.120 0.004 0.000 0.290 265 V C 0.938 177.005 176.094 -0.045 0.000 1.030 265 V CA -0.874 61.379 62.300 -0.078 0.000 0.881 265 V CB 1.919 33.675 31.823 -0.111 0.000 0.983 265 V HN 0.217 nan 8.190 nan 0.000 0.445 266 V N 5.658 125.566 119.914 -0.009 0.000 2.508 266 V HA 0.210 4.332 4.120 0.004 0.000 0.281 266 V C 0.169 176.275 176.094 0.020 0.000 1.041 266 V CA 0.099 62.412 62.300 0.023 0.000 1.016 266 V CB 1.535 33.393 31.823 0.058 0.000 0.984 266 V HN 0.600 nan 8.190 nan 0.000 0.478 267 V N 7.329 127.250 119.914 0.012 0.000 2.459 267 V HA 0.524 4.646 4.120 0.004 0.000 0.295 267 V C -0.464 175.650 176.094 0.034 0.000 1.029 267 V CA -0.577 61.736 62.300 0.021 0.000 0.874 267 V CB 1.772 33.596 31.823 0.003 0.000 0.985 267 V HN 0.663 nan 8.190 nan 0.000 0.438 268 L N 5.422 126.677 121.223 0.054 0.000 2.360 268 L HA 0.882 5.224 4.340 0.004 0.000 0.271 268 L C 0.180 177.103 176.870 0.088 0.000 1.057 268 L CA 0.008 54.877 54.840 0.050 0.000 0.803 268 L CB 1.609 43.702 42.059 0.056 0.000 1.207 268 L HN 0.816 nan 8.230 nan 0.000 0.445 269 A N 3.210 126.083 122.820 0.088 0.000 2.442 269 A HA 0.543 4.865 4.320 0.004 0.000 0.284 269 A C -0.991 176.556 177.584 -0.061 0.000 1.058 269 A CA -0.713 51.377 52.037 0.089 0.000 0.738 269 A CB 1.045 20.181 19.000 0.226 0.000 1.242 269 A HN 0.428 nan 8.150 nan 0.000 0.421 270 K N 1.547 121.886 120.400 -0.102 0.000 2.183 270 K HA 0.704 5.026 4.320 0.004 0.000 0.274 270 K C -0.956 175.614 176.600 -0.050 0.000 1.009 270 K CA 0.039 56.186 56.287 -0.233 0.000 0.888 270 K CB 1.395 33.782 32.500 -0.188 0.000 1.078 270 K HN 0.795 nan 8.250 nan 0.000 0.459 271 S N 4.053 119.779 115.700 0.043 0.000 2.543 271 S HA 0.379 4.852 4.470 0.004 0.000 0.273 271 S C -1.134 173.700 174.600 0.390 0.000 1.152 271 S CA -0.558 57.765 58.200 0.205 0.000 0.910 271 S CB 0.611 63.929 63.200 0.198 0.000 1.105 271 S HN 0.614 nan 8.310 nan 0.000 0.465 272 Y N 2.891 123.220 120.300 0.049 0.000 2.636 272 Y HA 0.380 4.932 4.550 0.003 0.000 0.260 272 Y C 0.972 176.900 175.900 0.046 0.000 1.177 272 Y CA -0.484 57.651 58.100 0.059 0.000 1.209 272 Y CB 0.597 39.056 38.460 -0.001 0.000 1.166 272 Y HN 0.588 nan 8.280 nan 0.000 0.531 273 N N 1.593 120.390 118.700 0.162 0.000 2.444 273 N HA -0.007 4.735 4.740 0.004 0.000 0.262 273 N C 0.825 176.378 175.510 0.070 0.000 0.974 273 N CA 0.137 53.245 53.050 0.097 0.000 0.933 273 N CB 1.213 39.752 38.487 0.087 0.000 1.137 273 N HN 0.385 nan 8.380 nan 0.000 0.498 274 E N 2.408 122.631 120.200 0.038 0.000 2.097 274 E HA -0.233 4.119 4.350 0.004 0.000 0.196 274 E C 0.656 177.280 176.600 0.041 0.000 1.000 274 E CA 1.527 57.939 56.400 0.021 0.000 0.804 274 E CB 0.437 30.140 29.700 0.005 0.000 0.740 274 E HN 0.629 nan 8.360 nan 0.000 0.454 275 Q N -0.047 119.781 119.800 0.046 0.000 2.123 275 Q HA -0.063 4.279 4.340 0.004 0.000 0.199 275 Q C 2.193 178.236 176.000 0.071 0.000 0.966 275 Q CA 0.938 56.771 55.803 0.050 0.000 0.845 275 Q CB -0.211 28.550 28.738 0.040 0.000 0.907 275 Q HN 0.309 nan 8.270 nan 0.000 0.439 276 R N -0.029 120.520 120.500 0.082 0.000 2.115 276 R HA 0.009 4.352 4.340 0.004 0.000 0.226 276 R C 2.250 178.642 176.300 0.153 0.000 1.100 276 R CA 0.502 56.664 56.100 0.104 0.000 0.980 276 R CB -0.107 30.252 30.300 0.098 0.000 0.875 276 R HN 0.203 nan 8.270 nan 0.000 0.445 277 I N 1.250 121.912 120.570 0.154 0.000 2.127 277 I HA -0.289 3.883 4.170 0.004 0.000 0.241 277 I C 2.207 178.489 176.117 0.275 0.000 1.075 277 I CA 1.687 63.112 61.300 0.208 0.000 1.334 277 I CB -0.849 37.195 38.000 0.073 0.000 1.040 277 I HN 0.201 nan 8.210 nan 0.000 0.405 278 R N 0.246 120.843 120.500 0.162 0.000 2.148 278 R HA -0.153 4.189 4.340 0.004 0.000 0.223 278 R C 2.139 178.511 176.300 0.119 0.000 1.088 278 R CA 0.769 56.949 56.100 0.132 0.000 0.985 278 R CB -0.372 29.976 30.300 0.079 0.000 0.880 278 R HN 0.522 nan 8.270 nan 0.000 0.451 279 Q N 1.168 121.038 119.800 0.118 0.000 2.083 279 Q HA -0.123 4.219 4.340 0.004 0.000 0.198 279 Q C 1.268 177.335 176.000 0.112 0.000 0.969 279 Q CA 1.256 57.116 55.803 0.096 0.000 0.838 279 Q CB 0.088 28.875 28.738 0.081 0.000 0.900 279 Q HN 0.259 nan 8.270 nan 0.000 0.436 280 N N 0.611 119.411 118.700 0.166 0.000 2.272 280 N HA -0.143 4.599 4.740 0.004 0.000 0.185 280 N C 1.735 177.274 175.510 0.049 0.000 1.014 280 N CA 1.501 54.656 53.050 0.175 0.000 0.870 280 N CB -0.324 38.378 38.487 0.359 0.000 0.975 280 N HN 0.368 nan 8.380 nan 0.000 0.433 281 V N -1.546 118.371 119.914 0.004 0.000 3.380 281 V HA -0.008 4.114 4.120 0.004 0.000 0.268 281 V C 1.410 177.532 176.094 0.048 0.000 1.168 281 V CA 0.903 63.150 62.300 -0.088 0.000 1.156 281 V CB -0.702 31.057 31.823 -0.106 0.000 0.785 281 V HN 0.148 nan 8.190 nan 0.000 0.487 282 Q N -0.047 119.793 119.800 0.065 0.000 2.482 282 Q HA 0.133 4.475 4.340 0.004 0.000 0.209 282 Q C 2.057 178.149 176.000 0.153 0.000 0.961 282 Q CA 0.730 56.606 55.803 0.121 0.000 0.945 282 Q CB 0.489 29.295 28.738 0.113 0.000 1.012 282 Q HN 0.612 nan 8.270 nan 0.000 0.515 283 V N -0.318 119.585 119.914 -0.019 0.000 2.913 283 V HA -0.173 3.949 4.120 0.004 0.000 0.260 283 V C 1.093 176.969 176.094 -0.363 0.000 1.098 283 V CA 1.494 63.695 62.300 -0.166 0.000 1.121 283 V CB -0.298 31.290 31.823 -0.393 0.000 0.714 283 V HN 0.348 nan 8.190 nan 0.000 0.487 284 F N -0.148 119.772 119.950 -0.049 0.000 2.789 284 F HA 0.177 4.706 4.527 0.003 0.000 0.300 284 F C 2.167 177.943 175.800 -0.041 0.000 1.132 284 F CA 0.437 58.386 58.000 -0.085 0.000 1.404 284 F CB 0.147 39.105 39.000 -0.071 0.000 1.114 284 F HN 0.214 nan 8.300 nan 0.000 0.584 285 E N 0.078 120.401 120.200 0.205 0.000 2.435 285 E HA -0.004 4.348 4.350 0.004 0.000 0.195 285 E C -0.108 176.652 176.600 0.266 0.000 1.029 285 E CA 0.334 56.864 56.400 0.216 0.000 0.865 285 E CB 0.199 30.031 29.700 0.219 0.000 0.833 285 E HN 0.405 nan 8.360 nan 0.000 0.510 286 F N -0.232 119.730 119.950 0.020 0.000 2.754 286 F HA 0.445 4.974 4.527 0.003 0.000 0.320 286 F C -1.558 174.222 175.800 -0.034 0.000 1.156 286 F CA -1.352 56.650 58.000 0.003 0.000 0.950 286 F CB 0.979 39.975 39.000 -0.007 0.000 1.388 286 F HN -0.275 nan 8.300 nan 0.000 0.485 287 Q N 1.411 121.122 119.800 -0.147 0.000 2.418 287 Q HA 0.668 5.010 4.340 0.004 0.000 0.282 287 Q C -2.206 173.732 176.000 -0.104 0.000 1.044 287 Q CA -1.030 54.605 55.803 -0.280 0.000 0.813 287 Q CB 2.844 31.514 28.738 -0.112 0.000 1.428 287 Q HN 0.894 nan 8.270 nan 0.000 0.402 288 L N 1.792 122.928 121.223 -0.144 0.000 2.343 288 L HA 0.511 4.853 4.340 0.004 0.000 0.275 288 L C 0.742 177.667 176.870 0.092 0.000 1.056 288 L CA -0.790 54.046 54.840 -0.008 0.000 0.804 288 L CB 1.559 43.627 42.059 0.015 0.000 1.203 288 L HN 0.908 nan 8.230 nan 0.000 0.440 289 T N -1.324 113.336 114.554 0.176 0.000 2.754 289 T HA 0.333 4.685 4.350 0.004 0.000 0.286 289 T C 1.190 175.947 174.700 0.094 0.000 0.997 289 T CA -0.090 62.085 62.100 0.124 0.000 0.982 289 T CB 1.339 70.283 68.868 0.127 0.000 1.027 289 T HN 0.647 nan 8.240 nan 0.000 0.529 290 A N 0.965 123.826 122.820 0.070 0.000 1.933 290 A HA -0.101 4.221 4.320 0.004 0.000 0.218 290 A C 2.341 179.967 177.584 0.069 0.000 1.175 290 A CA 1.486 53.559 52.037 0.060 0.000 0.628 290 A CB -0.810 18.216 19.000 0.044 0.000 0.814 290 A HN 0.946 nan 8.150 nan 0.000 0.444 291 E N 0.425 120.666 120.200 0.068 0.000 2.150 291 E HA -0.190 4.162 4.350 0.004 0.000 0.193 291 E C 0.955 177.602 176.600 0.079 0.000 0.985 291 E CA 1.238 57.676 56.400 0.064 0.000 0.814 291 E CB -0.658 29.074 29.700 0.053 0.000 0.752 291 E HN 0.530 nan 8.360 nan 0.000 0.466 292 D N 1.008 121.473 120.400 0.107 0.000 2.097 292 D HA -0.111 4.531 4.640 0.004 0.000 0.195 292 D C 1.998 178.364 176.300 0.111 0.000 0.989 292 D CA 1.131 55.208 54.000 0.129 0.000 0.827 292 D CB -0.168 40.754 40.800 0.204 0.000 0.966 292 D HN 0.091 nan 8.370 nan 0.000 0.456 293 M N 0.455 120.133 119.600 0.130 0.000 2.108 293 M HA -0.126 4.356 4.480 0.004 0.000 0.261 293 M C 1.954 178.344 176.300 0.151 0.000 1.066 293 M CA 1.078 56.486 55.300 0.180 0.000 1.107 293 M CB -0.657 32.034 32.600 0.151 0.000 1.356 293 M HN -0.059 nan 8.290 nan 0.000 0.406 294 K N 0.191 120.650 120.400 0.099 0.000 2.026 294 K HA -0.024 4.298 4.320 0.004 0.000 0.208 294 K C 2.032 178.665 176.600 0.054 0.000 1.048 294 K CA 1.557 57.890 56.287 0.076 0.000 0.929 294 K CB -0.514 32.020 32.500 0.057 0.000 0.713 294 K HN 0.333 nan 8.250 nan 0.000 0.439 295 A N 1.163 124.009 122.820 0.043 0.000 1.933 295 A HA -0.123 4.199 4.320 0.004 0.000 0.218 295 A C 2.250 179.826 177.584 -0.013 0.000 1.175 295 A CA 1.281 53.332 52.037 0.023 0.000 0.628 295 A CB -0.518 18.499 19.000 0.028 0.000 0.814 295 A HN 0.252 nan 8.150 nan 0.000 0.444 296 I N -0.277 120.257 120.570 -0.060 0.000 2.315 296 I HA -0.206 3.966 4.170 0.004 0.000 0.248 296 I C 1.747 177.733 176.117 -0.219 0.000 1.117 296 I CA 1.230 62.388 61.300 -0.238 0.000 1.404 296 I CB -0.497 37.190 38.000 -0.521 0.000 1.071 296 I HN 0.220 nan 8.210 nan 0.000 0.419 297 D N 1.220 121.598 120.400 -0.037 0.000 2.149 297 D HA -0.151 4.491 4.640 0.004 0.000 0.198 297 D C 2.179 178.508 176.300 0.047 0.000 0.990 297 D CA 1.621 55.668 54.000 0.079 0.000 0.839 297 D CB -0.417 40.459 40.800 0.126 0.000 0.948 297 D HN 0.409 nan 8.370 nan 0.000 0.460 298 G N 0.027 108.845 108.800 0.030 0.000 2.559 298 G HA2 -0.147 3.815 3.960 0.004 0.000 0.216 298 G HA3 -0.147 3.815 3.960 0.004 0.000 0.216 298 G C 1.407 176.337 174.900 0.049 0.000 1.126 298 G CA 0.020 45.142 45.100 0.037 0.000 0.778 298 G HN 0.169 nan 8.290 nan 0.000 0.543 299 L N 0.632 121.888 121.223 0.056 0.000 2.395 299 L HA 0.156 4.498 4.340 0.004 0.000 0.218 299 L C 0.880 177.872 176.870 0.204 0.000 1.130 299 L CA -0.240 54.683 54.840 0.139 0.000 0.826 299 L CB -0.577 41.572 42.059 0.149 0.000 0.941 299 L HN 0.124 nan 8.230 nan 0.000 0.451 300 D N 0.802 121.291 120.400 0.148 0.000 2.520 300 D HA -0.068 4.574 4.640 0.004 0.000 0.243 300 D C 1.142 177.505 176.300 0.105 0.000 1.160 300 D CA 0.431 54.529 54.000 0.163 0.000 0.877 300 D CB 0.512 41.387 40.800 0.126 0.000 1.150 300 D HN 0.327 nan 8.370 nan 0.000 0.494 301 R N 2.699 123.253 120.500 0.091 0.000 2.600 301 R HA 0.249 4.591 4.340 0.004 0.000 0.392 301 R C 0.415 176.687 176.300 -0.048 0.000 1.032 301 R CA -0.527 55.560 56.100 -0.022 0.000 1.139 301 R CB -0.582 29.630 30.300 -0.147 0.000 1.400 301 R HN 0.480 nan 8.270 nan 0.000 0.566 302 N N 0.715 119.446 118.700 0.052 0.000 2.740 302 N HA -0.178 4.564 4.740 0.004 0.000 0.248 302 N C -1.123 174.104 175.510 -0.471 0.000 1.062 302 N CA 0.238 53.276 53.050 -0.020 0.000 0.704 302 N CB -0.295 38.187 38.487 -0.009 0.000 0.968 302 N HN 0.337 nan 8.380 nan 0.000 0.547 303 L N 2.681 123.632 121.223 -0.453 0.000 2.265 303 L HA 0.344 4.687 4.340 0.004 0.000 0.289 303 L C 0.149 176.576 176.870 -0.737 0.000 1.033 303 L CA -0.617 53.868 54.840 -0.592 0.000 0.814 303 L CB 0.806 42.645 42.059 -0.367 0.000 1.203 303 L HN 0.125 nan 8.230 nan 0.000 0.423 304 H N 2.849 121.446 119.070 -0.789 0.000 2.476 304 H HA 0.194 4.753 4.556 0.004 0.000 0.328 304 H C -0.399 174.870 175.328 -0.097 0.000 1.073 304 H CA -0.682 55.120 56.048 -0.410 0.000 1.229 304 H CB 0.496 29.960 29.762 -0.497 0.000 1.432 304 H HN 0.638 nan 8.280 nan 0.000 0.477 305 Y N 2.338 122.847 120.300 0.348 0.000 2.293 305 Y HA -0.089 4.463 4.550 0.003 0.000 0.291 305 Y C 1.224 177.380 175.900 0.427 0.000 1.137 305 Y CA 0.604 58.879 58.100 0.292 0.000 1.202 305 Y CB -0.125 38.497 38.460 0.269 0.000 0.990 305 Y HN 0.615 nan 8.280 nan 0.000 0.537 306 F N 1.950 122.230 119.950 0.550 0.000 2.578 306 F HA 0.019 4.548 4.527 0.003 0.000 0.381 306 F C 0.481 176.602 175.800 0.536 0.000 1.069 306 F CA -0.611 57.707 58.000 0.529 0.000 1.231 306 F CB 0.334 39.654 39.000 0.532 0.000 1.086 306 F HN -0.102 nan 8.300 nan 0.000 0.564 307 N N 3.744 122.572 118.700 0.213 0.000 2.807 307 N HA 0.055 4.797 4.740 0.004 0.000 0.259 307 N C 0.197 175.446 175.510 -0.435 0.000 1.149 307 N CA 0.071 53.111 53.050 -0.016 0.000 1.042 307 N CB 0.467 39.014 38.487 0.101 0.000 1.367 307 N HN 0.589 nan 8.380 nan 0.000 0.516 308 S N 0.563 115.989 115.700 -0.456 0.000 2.517 308 S HA 0.004 4.476 4.470 0.004 0.000 0.214 308 S C 1.008 175.468 174.600 -0.234 0.000 0.991 308 S CA -0.293 57.662 58.200 -0.407 0.000 0.906 308 S CB 0.124 63.346 63.200 0.037 0.000 0.789 308 S HN 0.415 nan 8.310 nan 0.000 0.513 309 D N 3.383 123.707 120.400 -0.127 0.000 2.263 309 D HA -0.219 4.424 4.640 0.004 0.000 0.193 309 D C 1.982 178.096 176.300 -0.311 0.000 1.013 309 D CA 1.939 55.846 54.000 -0.155 0.000 0.892 309 D CB -0.726 40.017 40.800 -0.096 0.000 0.909 309 D HN 0.715 nan 8.370 nan 0.000 0.449 310 S N -0.424 114.985 115.700 -0.485 0.000 2.555 310 S HA -0.051 4.421 4.470 0.004 0.000 0.230 310 S C 1.423 175.763 174.600 -0.434 0.000 0.978 310 S CA 0.098 57.999 58.200 -0.498 0.000 0.934 310 S CB -0.673 62.184 63.200 -0.572 0.000 0.766 310 S HN 0.327 nan 8.310 nan 0.000 0.533 311 F N 0.337 120.259 119.950 -0.046 0.000 2.682 311 F HA 0.556 5.085 4.527 0.003 0.000 0.308 311 F C 2.151 177.711 175.800 -0.400 0.000 1.093 311 F CA -0.271 57.732 58.000 0.005 0.000 1.244 311 F CB 0.077 39.144 39.000 0.111 0.000 1.052 311 F HN 0.242 nan 8.300 nan 0.000 0.573 312 A N 0.404 122.821 122.820 -0.672 0.000 2.225 312 A HA -0.156 4.166 4.320 0.004 0.000 0.215 312 A C 2.225 179.609 177.584 -0.333 0.000 1.164 312 A CA 1.737 53.110 52.037 -1.106 0.000 0.710 312 A CB -0.757 17.816 19.000 -0.711 0.000 0.780 312 A HN 0.387 nan 8.150 nan 0.000 0.473 313 S N -1.251 114.401 115.700 -0.079 0.000 2.501 313 S HA -0.033 4.439 4.470 0.004 0.000 0.220 313 S C 0.907 175.570 174.600 0.104 0.000 0.997 313 S CA -0.089 58.150 58.200 0.066 0.000 0.919 313 S CB -0.563 62.729 63.200 0.153 0.000 0.778 313 S HN 0.619 nan 8.310 nan 0.000 0.523 314 H N 4.557 123.577 119.070 -0.083 0.000 3.046 314 H HA 0.156 4.714 4.556 0.004 0.000 0.303 314 H C -1.647 173.591 175.328 -0.150 0.000 1.002 314 H CA -1.233 54.581 56.048 -0.390 0.000 1.460 314 H CB 1.213 30.494 29.762 -0.801 0.000 1.493 314 H HN 0.134 nan 8.280 nan 0.000 0.559 315 P HA -0.148 nan 4.420 nan 0.000 0.220 315 P C 0.584 177.945 177.300 0.102 0.000 1.144 315 P CA 1.063 64.171 63.100 0.013 0.000 0.800 315 P CB 0.506 32.169 31.700 -0.063 0.000 0.772 316 N N -1.783 117.098 118.700 0.303 0.000 2.251 316 N HA 0.016 4.758 4.740 0.004 0.000 0.217 316 N C -0.123 175.324 175.510 -0.104 0.000 1.124 316 N CA -0.461 52.602 53.050 0.021 0.000 0.843 316 N CB -0.561 37.877 38.487 -0.082 0.000 1.024 316 N HN 0.252 nan 8.380 nan 0.000 0.501 317 Y N 3.355 123.578 120.300 -0.128 0.000 2.729 317 Y HA 0.024 4.577 4.550 0.003 0.000 0.331 317 Y C -1.030 174.755 175.900 -0.191 0.000 1.208 317 Y CA -1.093 56.906 58.100 -0.168 0.000 1.521 317 Y CB 1.023 39.461 38.460 -0.038 0.000 1.233 317 Y HN 0.130 nan 8.280 nan 0.000 0.539 318 P HA -0.165 nan 4.420 nan 0.000 0.225 318 P C 0.310 177.336 177.300 -0.457 0.000 1.156 318 P CA 1.367 64.139 63.100 -0.548 0.000 0.787 318 P CB 0.107 31.461 31.700 -0.577 0.000 0.802 319 Y N -0.022 119.837 120.300 -0.735 0.000 2.502 319 Y HA 0.168 4.720 4.550 0.004 0.000 0.295 319 Y C 2.378 178.218 175.900 -0.100 0.000 1.193 319 Y CA -0.325 57.521 58.100 -0.423 0.000 1.295 319 Y CB -1.039 37.092 38.460 -0.549 0.000 1.059 319 Y HN -0.039 nan 8.280 nan 0.000 0.514 320 S N -0.681 115.086 115.700 0.111 0.000 2.461 320 S HA -0.041 4.431 4.470 0.004 0.000 0.228 320 S C 0.349 175.007 174.600 0.096 0.000 1.005 320 S CA 0.521 58.840 58.200 0.198 0.000 0.942 320 S CB -0.045 63.280 63.200 0.209 0.000 0.776 320 S HN 0.330 nan 8.310 nan 0.000 0.514 321 D N 0.517 120.941 120.400 0.040 0.000 2.332 321 D HA 0.181 4.823 4.640 0.004 0.000 0.252 321 D C 1.043 177.363 176.300 0.034 0.000 1.050 321 D CA -0.478 53.516 54.000 -0.010 0.000 0.970 321 D CB 0.527 41.263 40.800 -0.106 0.000 1.141 321 D HN 0.037 nan 8.370 nan 0.000 0.485 322 E N -0.200 120.011 120.200 0.019 0.000 2.097 322 E HA -0.184 4.168 4.350 0.004 0.000 0.196 322 E C -0.313 176.430 176.600 0.239 0.000 1.000 322 E CA 1.472 57.949 56.400 0.127 0.000 0.804 322 E CB 0.196 29.995 29.700 0.165 0.000 0.740 322 E HN 0.572 nan 8.360 nan 0.000 0.454 323 Y N 0.000 120.303 120.300 0.005 0.000 2.660 323 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 323 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 323 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758