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 1esj_1_C DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGS LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.194 176.300 -0.176 0.000 1.140 -11 M CA 0.000 55.027 55.300 -0.454 0.000 0.988 -11 M CB 0.000 32.203 32.600 -0.661 0.000 1.302 -10 R N 2.740 123.188 120.500 -0.086 0.000 2.608 -10 R HA 0.540 4.880 4.340 0.000 0.000 0.277 -10 R C 0.286 176.567 176.300 -0.033 0.000 1.341 -10 R CA 0.328 56.416 56.100 -0.020 0.000 1.199 -10 R CB 0.333 30.624 30.300 -0.015 0.000 1.156 -10 R HN 0.473 nan 8.270 nan 0.000 0.558 -9 G N 0.035 108.810 108.800 -0.042 0.000 2.531 -9 G HA2 0.110 4.070 3.960 0.000 0.000 0.281 -9 G HA3 0.110 4.070 3.960 0.000 0.000 0.281 -9 G C -0.976 173.760 174.900 -0.272 0.000 1.382 -9 G CA -0.441 44.554 45.100 -0.176 0.000 1.045 -9 G HN 0.399 nan 8.290 nan 0.000 0.533 -8 S N -1.299 114.185 115.700 -0.359 0.000 2.669 -8 S HA 0.379 4.849 4.470 0.000 0.000 0.315 -8 S C -0.072 174.356 174.600 -0.286 0.000 1.106 -8 S CA -0.768 57.308 58.200 -0.207 0.000 1.107 -8 S CB 0.241 63.404 63.200 -0.061 0.000 0.990 -8 S HN 0.558 nan 8.310 nan 0.000 0.471 -7 H N 3.296 122.447 119.070 0.135 0.000 2.586 -7 H HA 0.292 4.848 4.556 0.000 0.000 0.273 -7 H C 0.316 175.733 175.328 0.149 0.000 0.997 -7 H CA 0.124 56.246 56.048 0.125 0.000 1.177 -7 H CB 0.208 30.040 29.762 0.116 0.000 1.471 -7 H HN 0.687 nan 8.280 nan 0.000 0.538 -6 H N -0.308 118.808 119.070 0.077 0.000 3.043 -6 H HA 0.185 4.741 4.556 0.000 0.000 0.317 -6 H C -1.849 173.449 175.328 -0.049 0.000 1.321 -6 H CA -0.385 55.614 56.048 -0.081 0.000 1.243 -6 H CB 1.886 31.408 29.762 -0.400 0.000 1.924 -6 H HN 0.226 nan 8.280 nan 0.000 0.527 -5 H N 2.048 120.742 119.070 -0.627 0.000 2.894 -5 H HA 0.174 4.730 4.556 0.000 0.000 0.367 -5 H C 0.063 175.258 175.328 -0.222 0.000 1.144 -5 H CA -0.188 55.723 56.048 -0.229 0.000 1.180 -5 H CB 1.339 30.879 29.762 -0.370 0.000 1.758 -5 H HN 0.938 nan 8.280 nan 0.000 0.541 -4 H N 1.888 121.075 119.070 0.194 0.000 2.489 -4 H HA -0.108 4.448 4.556 0.000 0.000 0.293 -4 H C 0.965 176.520 175.328 0.378 0.000 1.066 -4 H CA 0.914 57.148 56.048 0.311 0.000 1.305 -4 H CB 0.525 30.410 29.762 0.206 0.000 1.386 -4 H HN 0.568 nan 8.280 nan 0.000 0.551 -3 H N -1.064 118.330 119.070 0.539 0.000 2.545 -3 H HA -0.048 4.508 4.556 0.000 0.000 0.282 -3 H C 1.026 176.481 175.328 0.211 0.000 1.020 -3 H CA 1.110 57.283 56.048 0.208 0.000 1.243 -3 H CB 0.057 29.741 29.762 -0.130 0.000 1.377 -3 H HN 0.598 nan 8.280 nan 0.000 0.581 -2 H N -1.298 117.864 119.070 0.155 0.000 2.594 -2 H HA 0.377 4.933 4.556 0.000 0.000 0.279 -2 H C 0.819 176.182 175.328 0.058 0.000 1.042 -2 H CA -0.266 55.796 56.048 0.023 0.000 1.177 -2 H CB 1.027 30.722 29.762 -0.112 0.000 1.524 -2 H HN 0.405 nan 8.280 nan 0.000 0.537 -1 G N 0.315 109.272 108.800 0.261 0.000 2.384 -1 G HA2 -0.173 3.787 3.960 0.000 0.000 0.668 -1 G HA3 -0.173 3.787 3.960 0.000 0.000 0.668 -1 G C -0.810 174.340 174.900 0.417 0.000 1.280 -1 G CA -0.751 44.508 45.100 0.265 0.000 0.992 -1 G HN 0.136 nan 8.290 nan 0.000 0.512 0 S N -0.207 115.691 115.700 0.329 0.000 2.585 0 S HA 0.474 4.944 4.470 0.000 0.000 0.273 0 S C 0.801 175.504 174.600 0.172 0.000 1.339 0 S CA 0.088 58.513 58.200 0.374 0.000 1.028 0 S CB 1.173 64.526 63.200 0.255 0.000 0.906 0 S HN 0.985 nan 8.310 nan 0.000 0.528 1 M N 3.723 123.271 119.600 -0.087 0.000 2.251 1 M HA 0.101 4.581 4.480 0.000 0.000 0.343 1 M C -0.408 175.726 176.300 -0.277 0.000 1.245 1 M CA 0.233 55.055 55.300 -0.796 0.000 1.061 1 M CB -0.458 31.613 32.600 -0.881 0.000 1.723 1 M HN 0.713 nan 8.290 nan 0.000 0.449 2 D N 3.272 123.506 120.400 -0.277 0.000 2.744 2 D HA 0.587 5.227 4.640 0.000 0.000 0.304 2 D C 0.152 176.417 176.300 -0.059 0.000 1.179 2 D CA -0.136 53.820 54.000 -0.073 0.000 1.024 2 D CB 0.179 40.985 40.800 0.010 0.000 1.453 2 D HN 0.521 nan 8.370 nan 0.000 0.529 3 A N -0.605 122.211 122.820 -0.007 0.000 1.933 3 A HA -0.222 4.098 4.320 0.000 0.000 0.218 3 A C 2.039 179.630 177.584 0.012 0.000 1.175 3 A CA 2.347 54.388 52.037 0.007 0.000 0.628 3 A CB -1.012 17.998 19.000 0.017 0.000 0.814 3 A HN 0.665 nan 8.150 nan 0.000 0.444 4 Q N -0.242 119.568 119.800 0.016 0.000 2.020 4 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 4 Q C 2.184 178.207 176.000 0.038 0.000 0.982 4 Q CA 2.111 57.933 55.803 0.030 0.000 0.838 4 Q CB -0.233 28.530 28.738 0.042 0.000 0.899 4 Q HN 0.542 nan 8.270 nan 0.000 0.423 5 S N 0.278 116.000 115.700 0.038 0.000 2.383 5 S HA -0.108 4.362 4.470 0.000 0.000 0.227 5 S C 1.922 176.534 174.600 0.021 0.000 1.026 5 S CA 0.839 59.069 58.200 0.050 0.000 0.981 5 S CB -0.347 62.867 63.200 0.023 0.000 0.818 5 S HN 0.580 nan 8.310 nan 0.000 0.472 6 A N 1.667 124.482 122.820 -0.009 0.000 1.877 6 A HA 0.067 4.387 4.320 0.000 0.000 0.216 6 A C 2.365 179.998 177.584 0.083 0.000 1.186 6 A CA 1.732 53.784 52.037 0.026 0.000 0.620 6 A CB -1.121 17.874 19.000 -0.008 0.000 0.822 6 A HN 0.518 nan 8.150 nan 0.000 0.443 7 A N -0.504 122.349 122.820 0.056 0.000 1.933 7 A HA -0.148 4.172 4.320 0.000 0.000 0.218 7 A C 2.096 179.696 177.584 0.026 0.000 1.175 7 A CA 1.774 53.845 52.037 0.058 0.000 0.628 7 A CB -0.347 18.678 19.000 0.043 0.000 0.814 7 A HN 0.366 nan 8.150 nan 0.000 0.444 8 K N -0.330 120.072 120.400 0.003 0.000 2.057 8 K HA -0.126 4.194 4.320 0.000 0.000 0.207 8 K C 2.100 178.579 176.600 -0.203 0.000 1.049 8 K CA 1.437 57.685 56.287 -0.065 0.000 0.931 8 K CB -0.919 31.572 32.500 -0.014 0.000 0.714 8 K HN 0.597 nan 8.250 nan 0.000 0.440 9 C N 0.860 120.083 119.300 -0.129 0.000 2.440 9 C HA -0.085 4.375 4.460 0.000 0.000 0.278 9 C C 2.717 177.590 174.990 -0.195 0.000 1.295 9 C CA 0.165 59.079 59.018 -0.173 0.000 1.738 9 C CB -0.908 26.956 27.740 0.206 0.000 1.987 9 C HN 0.413 nan 8.230 nan 0.000 0.492 10 L N 1.322 122.572 121.223 0.045 0.000 2.012 10 L HA -0.150 4.190 4.340 0.000 0.000 0.210 10 L C 2.470 179.253 176.870 -0.145 0.000 1.073 10 L CA 2.308 57.146 54.840 -0.004 0.000 0.748 10 L CB -1.285 40.875 42.059 0.168 0.000 0.891 10 L HN 0.280 nan 8.230 nan 0.000 0.431 11 T N 0.027 114.511 114.554 -0.118 0.000 2.720 11 T HA -0.190 4.160 4.350 0.000 0.000 0.268 11 T C 1.915 176.494 174.700 -0.201 0.000 1.037 11 T CA 1.453 63.474 62.100 -0.132 0.000 1.144 11 T CB -0.609 68.196 68.868 -0.104 0.000 0.864 11 T HN 0.565 nan 8.240 nan 0.000 0.444 12 A N 0.876 123.538 122.820 -0.264 0.000 1.933 12 A HA -0.056 4.264 4.320 0.000 0.000 0.218 12 A C 2.590 180.042 177.584 -0.221 0.000 1.175 12 A CA 1.355 53.241 52.037 -0.252 0.000 0.628 12 A CB -1.008 17.838 19.000 -0.257 0.000 0.814 12 A HN 0.362 nan 8.150 nan 0.000 0.444 13 V N -0.270 119.456 119.914 -0.312 0.000 2.295 13 V HA -0.268 3.852 4.120 0.000 0.000 0.246 13 V C 2.721 178.706 176.094 -0.181 0.000 1.049 13 V CA 2.418 64.537 62.300 -0.303 0.000 1.024 13 V CB -0.765 30.731 31.823 -0.544 0.000 0.648 13 V HN 0.481 nan 8.190 nan 0.000 0.447 14 R N -0.226 120.170 120.500 -0.174 0.000 2.081 14 R HA -0.119 4.221 4.340 0.000 0.000 0.235 14 R C 2.432 178.655 176.300 -0.129 0.000 1.131 14 R CA 1.649 57.677 56.100 -0.120 0.000 0.960 14 R CB -0.646 29.596 30.300 -0.098 0.000 0.856 14 R HN 0.449 nan 8.270 nan 0.000 0.436 15 R N -0.677 119.701 120.500 -0.203 0.000 2.073 15 R HA -0.126 4.214 4.340 0.000 0.000 0.234 15 R C 1.272 177.413 176.300 -0.264 0.000 1.134 15 R CA 1.956 57.886 56.100 -0.283 0.000 0.952 15 R CB -0.149 29.874 30.300 -0.462 0.000 0.850 15 R HN 0.461 nan 8.270 nan 0.000 0.433 16 H N -1.407 117.633 119.070 -0.050 0.000 2.592 16 H HA 0.179 4.735 4.556 0.000 0.000 0.265 16 H C 0.256 175.558 175.328 -0.042 0.000 0.955 16 H CA 0.340 56.365 56.048 -0.038 0.000 1.175 16 H CB 0.747 30.491 29.762 -0.031 0.000 1.433 16 H HN 0.122 nan 8.280 nan 0.000 0.537 17 S N 1.845 117.567 115.700 0.036 0.000 3.405 17 S HA -0.099 4.372 4.470 0.000 0.000 0.373 17 S C -2.431 172.179 174.600 0.018 0.000 0.939 17 S CA -0.442 57.761 58.200 0.006 0.000 1.295 17 S CB -0.630 62.571 63.200 0.001 0.000 0.919 17 S HN 0.375 nan 8.310 nan 0.000 0.535 18 P HA 0.083 nan 4.420 nan 0.000 0.266 18 P C 0.093 177.396 177.300 0.006 0.000 1.195 18 P CA -0.139 62.967 63.100 0.010 0.000 0.768 18 P CB 0.470 32.170 31.700 0.001 0.000 0.838 19 L N 3.245 124.471 121.223 0.005 0.000 2.361 19 L HA 0.197 4.537 4.340 0.000 0.000 0.278 19 L C 0.238 177.123 176.870 0.026 0.000 1.113 19 L CA -0.505 54.339 54.840 0.007 0.000 0.849 19 L CB 0.785 42.840 42.059 -0.006 0.000 1.155 19 L HN 0.142 nan 8.230 nan 0.000 0.452 20 V N 3.543 123.480 119.914 0.038 0.000 2.350 20 V HA 0.175 4.295 4.120 0.000 0.000 0.285 20 V C -0.039 176.124 176.094 0.115 0.000 1.014 20 V CA -0.601 61.737 62.300 0.064 0.000 0.831 20 V CB 1.178 33.028 31.823 0.046 0.000 1.000 20 V HN 0.642 nan 8.190 nan 0.000 0.433 21 H N 3.585 122.657 119.070 0.004 0.000 2.782 21 H HA 0.426 4.982 4.556 -0.000 0.000 0.285 21 H C -0.335 175.000 175.328 0.013 0.000 1.093 21 H CA -0.325 55.728 56.048 0.008 0.000 1.410 21 H CB 0.735 30.499 29.762 0.003 0.000 1.439 21 H HN 0.640 nan 8.280 nan 0.000 0.469 22 S N 6.392 122.193 115.700 0.168 0.000 2.478 22 S HA 0.331 4.802 4.470 0.000 0.000 0.312 22 S C -0.093 174.515 174.600 0.013 0.000 1.094 22 S CA -0.729 57.486 58.200 0.024 0.000 1.081 22 S CB 0.854 64.079 63.200 0.042 0.000 1.007 22 S HN 0.569 nan 8.310 nan 0.000 0.475 23 I N 3.098 123.618 120.570 -0.083 0.000 2.412 23 I HA 0.295 4.465 4.170 0.000 0.000 0.279 23 I C 0.377 176.481 176.117 -0.023 0.000 1.063 23 I CA -0.041 61.242 61.300 -0.028 0.000 1.193 23 I CB 1.134 39.089 38.000 -0.076 0.000 1.370 23 I HN 0.467 nan 8.210 nan 0.000 0.479 24 T N 3.667 118.216 114.554 -0.008 0.000 2.883 24 T HA 0.379 4.729 4.350 0.000 0.000 0.284 24 T C -0.290 174.391 174.700 -0.031 0.000 1.041 24 T CA -0.697 61.394 62.100 -0.016 0.000 1.007 24 T CB 1.333 70.201 68.868 -0.000 0.000 1.220 24 T HN 0.684 nan 8.240 nan 0.000 0.552 25 N N 1.408 120.095 118.700 -0.022 0.000 2.482 25 N HA 0.110 4.850 4.740 0.000 0.000 0.260 25 N C 0.676 176.164 175.510 -0.037 0.000 1.236 25 N CA -0.296 52.737 53.050 -0.029 0.000 0.938 25 N CB 0.278 38.758 38.487 -0.012 0.000 1.128 25 N HN 0.608 nan 8.380 nan 0.000 0.448 26 N N 0.889 119.557 118.700 -0.054 0.000 2.515 26 N HA -0.072 4.668 4.740 0.000 0.000 0.191 26 N C 0.096 175.591 175.510 -0.024 0.000 1.182 26 N CA 0.287 53.303 53.050 -0.057 0.000 0.879 26 N CB -0.123 38.314 38.487 -0.082 0.000 0.984 26 N HN 0.414 nan 8.380 nan 0.000 0.453 27 V N -0.259 119.649 119.914 -0.010 0.000 3.471 27 V HA 0.034 4.154 4.120 0.000 0.000 0.258 27 V C 1.661 177.766 176.094 0.018 0.000 1.192 27 V CA 0.963 63.262 62.300 -0.002 0.000 1.116 27 V CB 0.226 32.047 31.823 -0.005 0.000 0.792 27 V HN 0.441 nan 8.190 nan 0.000 0.459 28 V N -2.863 117.074 119.914 0.038 0.000 3.330 28 V HA 0.139 4.259 4.120 0.000 0.000 0.309 28 V C 1.919 178.078 176.094 0.108 0.000 1.481 28 V CA 0.809 63.166 62.300 0.096 0.000 1.068 28 V CB -0.405 31.485 31.823 0.111 0.000 0.935 28 V HN 0.471 nan 8.190 nan 0.000 0.453 29 T N -1.477 113.111 114.554 0.056 0.000 2.652 29 T HA -0.289 4.061 4.350 0.000 0.000 0.267 29 T C 1.896 176.636 174.700 0.067 0.000 1.039 29 T CA 2.263 64.389 62.100 0.044 0.000 1.153 29 T CB -0.882 67.989 68.868 0.006 0.000 0.863 29 T HN 0.564 nan 8.240 nan 0.000 0.428 30 N N 0.454 119.202 118.700 0.080 0.000 2.084 30 N HA -0.144 4.596 4.740 0.000 0.000 0.190 30 N C 1.807 177.396 175.510 0.133 0.000 1.030 30 N CA 1.430 54.534 53.050 0.090 0.000 0.849 30 N CB -0.437 38.102 38.487 0.086 0.000 1.012 30 N HN 0.409 nan 8.380 nan 0.000 0.423 31 F N 1.950 121.907 119.950 0.011 0.000 2.171 31 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 31 F C 2.445 178.261 175.800 0.026 0.000 1.090 31 F CA 1.336 59.346 58.000 0.017 0.000 1.293 31 F CB -0.787 38.226 39.000 0.021 0.000 1.013 31 F HN -0.007 nan 8.300 nan 0.000 0.486 32 T N 0.347 114.930 114.554 0.048 0.000 2.674 32 T HA -0.180 4.170 4.350 0.000 0.000 0.265 32 T C 2.248 176.904 174.700 -0.073 0.000 1.039 32 T CA 1.563 63.641 62.100 -0.036 0.000 1.150 32 T CB -0.852 68.033 68.868 0.029 0.000 0.864 32 T HN 0.329 nan 8.240 nan 0.000 0.427 33 A N 2.299 125.104 122.820 -0.026 0.000 1.883 33 A HA -0.170 4.151 4.320 0.000 0.000 0.217 33 A C 2.270 179.818 177.584 -0.059 0.000 1.186 33 A CA 1.620 53.643 52.037 -0.023 0.000 0.624 33 A CB -0.675 18.329 19.000 0.006 0.000 0.822 33 A HN 0.381 nan 8.150 nan 0.000 0.444 34 N N 0.032 118.681 118.700 -0.085 0.000 2.188 34 N HA -0.100 4.640 4.740 0.000 0.000 0.184 34 N C 1.836 177.239 175.510 -0.177 0.000 1.018 34 N CA 1.395 54.381 53.050 -0.108 0.000 0.858 34 N CB -0.725 37.713 38.487 -0.080 0.000 0.989 34 N HN 0.483 nan 8.380 nan 0.000 0.426 35 G N 1.113 109.730 108.800 -0.305 0.000 2.418 35 G HA2 -0.144 3.817 3.960 0.000 0.000 0.217 35 G HA3 -0.144 3.817 3.960 0.000 0.000 0.217 35 G C 1.704 176.532 174.900 -0.120 0.000 1.158 35 G CA 0.290 45.216 45.100 -0.290 0.000 0.771 35 G HN 0.224 nan 8.290 nan 0.000 0.545 36 L N -0.183 120.987 121.223 -0.088 0.000 2.056 36 L HA 0.058 4.398 4.340 0.000 0.000 0.207 36 L C 2.883 179.734 176.870 -0.031 0.000 1.078 36 L CA 0.423 55.243 54.840 -0.034 0.000 0.749 36 L CB -0.308 41.739 42.059 -0.020 0.000 0.901 36 L HN 0.178 nan 8.230 nan 0.000 0.433 37 L N -0.558 120.639 121.223 -0.043 0.000 2.083 37 L HA -0.193 4.147 4.340 0.000 0.000 0.209 37 L C 2.854 179.702 176.870 -0.036 0.000 1.083 37 L CA 1.105 55.925 54.840 -0.034 0.000 0.752 37 L CB -0.621 41.418 42.059 -0.032 0.000 0.899 37 L HN 0.249 nan 8.230 nan 0.000 0.433 38 A N -0.040 122.750 122.820 -0.050 0.000 1.877 38 A HA -0.236 4.084 4.320 0.000 0.000 0.216 38 A C 2.183 179.750 177.584 -0.029 0.000 1.186 38 A CA 1.638 53.647 52.037 -0.047 0.000 0.620 38 A CB -0.717 18.241 19.000 -0.070 0.000 0.822 38 A HN 0.327 nan 8.150 nan 0.000 0.443 39 L N -1.130 120.084 121.223 -0.015 0.000 2.083 39 L HA 0.076 4.416 4.340 0.000 0.000 0.209 39 L C 1.677 178.542 176.870 -0.009 0.000 1.083 39 L CA 2.521 57.369 54.840 0.013 0.000 0.752 39 L CB -0.275 41.816 42.059 0.054 0.000 0.899 39 L HN 0.790 nan 8.230 nan 0.000 0.433 40 G N -2.864 105.924 108.800 -0.021 0.000 2.227 40 G HA2 -0.036 3.924 3.960 0.000 0.000 0.168 40 G HA3 -0.036 3.924 3.960 0.000 0.000 0.168 40 G C 0.402 175.282 174.900 -0.033 0.000 1.006 40 G CA 0.110 45.191 45.100 -0.032 0.000 0.684 40 G HN 0.779 nan 8.290 nan 0.000 0.489 41 A N 0.078 122.883 122.820 -0.026 0.000 2.259 41 A HA 0.810 5.130 4.320 0.000 0.000 0.278 41 A C 0.598 178.175 177.584 -0.012 0.000 1.107 41 A CA 0.525 52.550 52.037 -0.020 0.000 0.828 41 A CB 0.725 19.718 19.000 -0.011 0.000 1.111 41 A HN 0.957 nan 8.150 nan 0.000 0.498 42 S N 2.451 118.148 115.700 -0.005 0.000 2.528 42 S HA 0.458 4.928 4.470 0.000 0.000 0.303 42 S C -2.692 171.909 174.600 0.003 0.000 1.123 42 S CA -0.936 57.262 58.200 -0.004 0.000 1.138 42 S CB 0.854 64.051 63.200 -0.005 0.000 0.984 42 S HN 0.593 nan 8.310 nan 0.000 0.474 43 P HA 0.300 nan 4.420 nan 0.000 0.280 43 P C -0.715 176.596 177.300 0.017 0.000 1.244 43 P CA -0.423 62.687 63.100 0.017 0.000 0.784 43 P CB 1.157 32.864 31.700 0.012 0.000 0.913 44 V N 1.106 121.040 119.914 0.034 0.000 2.577 44 V HA 0.460 4.580 4.120 0.000 0.000 0.303 44 V C 0.358 176.510 176.094 0.097 0.000 1.042 44 V CA -0.719 61.585 62.300 0.007 0.000 0.872 44 V CB 1.946 33.716 31.823 -0.089 0.000 0.998 44 V HN 0.293 nan 8.190 nan 0.000 0.423 45 M N 2.558 122.218 119.600 0.099 0.000 2.685 45 M HA 0.481 4.961 4.480 0.000 0.000 0.355 45 M C 0.727 177.180 176.300 0.254 0.000 1.197 45 M CA -0.181 55.230 55.300 0.185 0.000 0.947 45 M CB 0.347 33.023 32.600 0.128 0.000 1.346 45 M HN 0.903 nan 8.290 nan 0.000 0.516 46 A N 0.973 123.900 122.820 0.178 0.000 2.531 46 A HA 0.232 4.552 4.320 0.000 0.000 0.236 46 A C 0.439 178.239 177.584 0.360 0.000 1.062 46 A CA 0.489 52.628 52.037 0.170 0.000 0.760 46 A CB -0.190 18.793 19.000 -0.028 0.000 0.995 46 A HN 0.698 nan 8.150 nan 0.000 0.501 47 Y N -0.326 120.043 120.300 0.115 0.000 2.515 47 Y HA 0.615 5.164 4.550 -0.000 0.000 0.267 47 Y C 0.732 176.668 175.900 0.059 0.000 1.058 47 Y CA -0.049 58.105 58.100 0.089 0.000 1.231 47 Y CB -0.450 38.044 38.460 0.058 0.000 1.350 47 Y HN 0.693 nan 8.280 nan 0.000 0.554 48 A N 2.957 125.444 122.820 -0.556 0.000 2.371 48 A HA 0.279 4.599 4.320 0.000 0.000 0.257 48 A C 1.299 178.803 177.584 -0.134 0.000 1.089 48 A CA -0.135 51.678 52.037 -0.375 0.000 0.794 48 A CB 0.564 19.293 19.000 -0.452 0.000 1.029 48 A HN 0.552 nan 8.150 nan 0.000 0.488 49 K N 0.921 121.280 120.400 -0.068 0.000 2.360 49 K HA -0.132 4.188 4.320 0.000 0.000 0.201 49 K C 0.435 177.012 176.600 -0.038 0.000 1.046 49 K CA 1.891 58.162 56.287 -0.027 0.000 0.945 49 K CB -0.066 32.429 32.500 -0.008 0.000 0.750 49 K HN 0.671 nan 8.250 nan 0.000 0.464 50 E N 1.237 121.398 120.200 -0.065 0.000 2.478 50 E HA -0.123 4.228 4.350 0.000 0.000 0.198 50 E C 0.570 177.136 176.600 -0.058 0.000 1.046 50 E CA 1.149 57.514 56.400 -0.058 0.000 0.870 50 E CB 0.215 29.874 29.700 -0.069 0.000 0.818 50 E HN 0.744 nan 8.360 nan 0.000 0.527 51 E N -1.892 118.271 120.200 -0.061 0.000 2.671 51 E HA -0.020 4.330 4.350 0.000 0.000 0.204 51 E C 1.386 177.969 176.600 -0.029 0.000 0.940 51 E CA 0.484 56.851 56.400 -0.055 0.000 1.328 51 E CB -0.220 29.433 29.700 -0.077 0.000 1.214 51 E HN 0.133 nan 8.360 nan 0.000 0.624 52 V N -0.384 119.540 119.914 0.016 0.000 2.407 52 V HA -0.089 4.031 4.120 0.000 0.000 0.248 52 V C 2.505 178.664 176.094 0.109 0.000 1.055 52 V CA 1.699 64.074 62.300 0.125 0.000 1.049 52 V CB -0.817 31.088 31.823 0.136 0.000 0.662 52 V HN 0.300 nan 8.190 nan 0.000 0.455 53 A N 0.913 123.757 122.820 0.039 0.000 1.858 53 A HA -0.228 4.092 4.320 0.000 0.000 0.216 53 A C 1.936 179.502 177.584 -0.030 0.000 1.190 53 A CA 2.113 54.159 52.037 0.015 0.000 0.617 53 A CB -0.962 18.043 19.000 0.007 0.000 0.827 53 A HN 0.558 nan 8.150 nan 0.000 0.443 54 D N -1.225 119.147 120.400 -0.047 0.000 2.218 54 D HA -0.107 4.533 4.640 0.000 0.000 0.204 54 D C 1.733 177.971 176.300 -0.103 0.000 0.976 54 D CA 1.438 55.389 54.000 -0.082 0.000 0.853 54 D CB -0.238 40.522 40.800 -0.065 0.000 0.939 54 D HN 0.417 nan 8.370 nan 0.000 0.481 55 M N 0.667 120.205 119.600 -0.102 0.000 2.193 55 M HA 0.121 4.601 4.480 0.000 0.000 0.265 55 M C 1.886 178.119 176.300 -0.112 0.000 1.071 55 M CA 1.040 56.228 55.300 -0.187 0.000 1.140 55 M CB -0.369 31.991 32.600 -0.400 0.000 1.369 55 M HN -0.054 nan 8.290 nan 0.000 0.423 56 A N 0.151 123.016 122.820 0.075 0.000 1.933 56 A HA -0.214 4.106 4.320 0.000 0.000 0.218 56 A C 2.245 179.832 177.584 0.005 0.000 1.175 56 A CA 2.039 54.192 52.037 0.193 0.000 0.628 56 A CB -0.925 18.187 19.000 0.188 0.000 0.814 56 A HN 0.625 nan 8.150 nan 0.000 0.444 57 K N 0.472 120.801 120.400 -0.117 0.000 2.113 57 K HA -0.158 4.162 4.320 0.000 0.000 0.208 57 K C 1.527 178.010 176.600 -0.196 0.000 1.047 57 K CA 1.978 58.073 56.287 -0.319 0.000 0.928 57 K CB -0.376 31.812 32.500 -0.520 0.000 0.716 57 K HN 0.706 nan 8.250 nan 0.000 0.446 58 I N -2.419 118.079 120.570 -0.121 0.000 3.904 58 I HA 0.320 4.490 4.170 0.000 0.000 0.333 58 I C 0.333 176.425 176.117 -0.041 0.000 1.361 58 I CA -0.704 60.552 61.300 -0.073 0.000 1.116 58 I CB 0.429 38.385 38.000 -0.074 0.000 1.028 58 I HN -0.041 nan 8.210 nan 0.000 0.398 59 A N 1.101 123.909 122.820 -0.021 0.000 2.257 59 A HA 0.661 4.981 4.320 0.000 0.000 0.289 59 A C 1.332 178.925 177.584 0.016 0.000 1.095 59 A CA 0.141 52.184 52.037 0.009 0.000 0.836 59 A CB 0.627 19.667 19.000 0.065 0.000 1.111 59 A HN 0.374 nan 8.150 nan 0.000 0.497 60 G N -1.005 107.807 108.800 0.020 0.000 2.539 60 G HA2 0.466 4.426 3.960 0.000 0.000 0.215 60 G HA3 0.466 4.426 3.960 0.000 0.000 0.215 60 G C 0.411 175.328 174.900 0.028 0.000 1.141 60 G CA 1.161 46.270 45.100 0.015 0.000 0.806 60 G HN 1.667 nan 8.290 nan 0.000 0.533 61 A N -1.008 121.837 122.820 0.042 0.000 2.605 61 A HA 0.643 4.963 4.320 0.000 0.000 0.294 61 A C -2.105 175.511 177.584 0.053 0.000 1.062 61 A CA -0.571 51.491 52.037 0.042 0.000 0.682 61 A CB 1.479 20.503 19.000 0.040 0.000 1.278 61 A HN 0.603 nan 8.150 nan 0.000 0.410 62 L N 1.482 122.720 121.223 0.026 0.000 2.362 62 L HA 0.822 5.162 4.340 0.000 0.000 0.275 62 L C -1.367 175.478 176.870 -0.042 0.000 0.998 62 L CA -0.419 54.412 54.840 -0.016 0.000 0.820 62 L CB 1.953 43.987 42.059 -0.040 0.000 1.270 62 L HN 0.529 nan 8.230 nan 0.000 0.415 63 V N 6.214 126.088 119.914 -0.067 0.000 2.487 63 V HA 0.510 4.630 4.120 0.000 0.000 0.298 63 V C -0.308 175.737 176.094 -0.082 0.000 1.028 63 V CA -0.535 61.732 62.300 -0.055 0.000 0.860 63 V CB 1.657 33.463 31.823 -0.029 0.000 0.991 63 V HN 0.629 nan 8.190 nan 0.000 0.427 64 L N 4.718 125.900 121.223 -0.068 0.000 2.322 64 L HA 0.666 5.006 4.340 0.000 0.000 0.281 64 L C -0.252 176.588 176.870 -0.050 0.000 1.014 64 L CA -0.387 54.412 54.840 -0.068 0.000 0.815 64 L CB 1.741 43.760 42.059 -0.066 0.000 1.247 64 L HN 0.607 nan 8.230 nan 0.000 0.421 65 N N 3.780 122.454 118.700 -0.043 0.000 2.430 65 N HA 0.309 5.049 4.740 0.000 0.000 0.290 65 N C -0.173 175.316 175.510 -0.035 0.000 1.063 65 N CA -0.512 52.518 53.050 -0.034 0.000 0.883 65 N CB 2.222 40.696 38.487 -0.023 0.000 1.465 65 N HN 0.727 nan 8.380 nan 0.000 0.493 66 I N 0.959 121.504 120.570 -0.042 0.000 3.812 66 I HA 0.370 4.540 4.170 0.000 0.000 0.319 66 I C 1.505 177.603 176.117 -0.032 0.000 1.353 66 I CA -0.469 60.801 61.300 -0.050 0.000 1.170 66 I CB -0.156 37.792 38.000 -0.087 0.000 1.057 66 I HN 0.438 nan 8.210 nan 0.000 0.411 67 G N 2.288 111.077 108.800 -0.019 0.000 2.469 67 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 67 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 67 G C 1.115 176.017 174.900 0.003 0.000 1.150 67 G CA 1.581 46.677 45.100 -0.008 0.000 0.763 67 G HN 0.596 nan 8.290 nan 0.000 0.561 68 T N -1.314 113.242 114.554 0.004 0.000 3.584 68 T HA 0.544 4.894 4.350 0.000 0.000 0.259 68 T C 0.421 175.143 174.700 0.038 0.000 1.009 68 T CA -0.650 61.461 62.100 0.019 0.000 1.103 68 T CB -0.256 68.612 68.868 0.000 0.000 1.099 68 T HN 0.445 nan 8.240 nan 0.000 0.539 69 L N 0.268 121.522 121.223 0.051 0.000 2.482 69 L HA 0.723 5.063 4.340 0.000 0.000 0.273 69 L C -0.071 176.919 176.870 0.199 0.000 1.228 69 L CA -0.423 54.463 54.840 0.077 0.000 0.827 69 L CB 0.402 42.454 42.059 -0.012 0.000 1.099 69 L HN 0.453 nan 8.230 nan 0.000 0.494 70 S N -0.011 115.815 115.700 0.210 0.000 2.618 70 S HA 0.358 4.828 4.470 0.000 0.000 0.277 70 S C 0.261 175.039 174.600 0.297 0.000 1.138 70 S CA -0.474 57.877 58.200 0.250 0.000 0.844 70 S CB 1.748 65.026 63.200 0.130 0.000 1.127 70 S HN 0.787 nan 8.310 nan 0.000 0.474 71 K N 1.088 121.660 120.400 0.288 0.000 2.103 71 K HA -0.103 4.217 4.320 0.000 0.000 0.207 71 K C 1.420 178.108 176.600 0.147 0.000 1.048 71 K CA 2.324 58.765 56.287 0.256 0.000 0.930 71 K CB -0.736 31.855 32.500 0.152 0.000 0.716 71 K HN 0.707 nan 8.250 nan 0.000 0.444 72 E N 0.058 120.328 120.200 0.116 0.000 2.047 72 E HA -0.136 4.214 4.350 0.000 0.000 0.191 72 E C 2.027 178.686 176.600 0.098 0.000 0.987 72 E CA 1.697 58.153 56.400 0.094 0.000 0.799 72 E CB -0.369 29.386 29.700 0.091 0.000 0.752 72 E HN 0.540 nan 8.360 nan 0.000 0.449 73 S N 0.199 115.965 115.700 0.111 0.000 2.406 73 S HA -0.089 4.381 4.470 0.000 0.000 0.228 73 S C 2.149 176.784 174.600 0.058 0.000 1.020 73 S CA 0.837 59.098 58.200 0.102 0.000 0.965 73 S CB -0.481 62.775 63.200 0.094 0.000 0.798 73 S HN 0.089 nan 8.310 nan 0.000 0.488 74 V N 2.467 122.408 119.914 0.044 0.000 2.427 74 V HA -0.139 3.981 4.120 0.000 0.000 0.248 74 V C 2.715 178.816 176.094 0.011 0.000 1.051 74 V CA 2.053 64.352 62.300 -0.002 0.000 1.048 74 V CB -0.823 30.975 31.823 -0.042 0.000 0.666 74 V HN 0.575 nan 8.190 nan 0.000 0.456 75 E N 0.524 120.746 120.200 0.036 0.000 2.072 75 E HA -0.152 4.198 4.350 0.000 0.000 0.191 75 E C 2.358 178.974 176.600 0.027 0.000 0.985 75 E CA 1.240 57.658 56.400 0.031 0.000 0.801 75 E CB -0.315 29.409 29.700 0.041 0.000 0.750 75 E HN 0.597 nan 8.360 nan 0.000 0.452 76 A N 1.292 124.135 122.820 0.038 0.000 1.902 76 A HA -0.172 4.148 4.320 0.000 0.000 0.217 76 A C 2.182 179.778 177.584 0.020 0.000 1.181 76 A CA 1.293 53.352 52.037 0.037 0.000 0.623 76 A CB -0.450 18.589 19.000 0.066 0.000 0.818 76 A HN 0.124 nan 8.150 nan 0.000 0.443 77 M N -0.723 118.882 119.600 0.009 0.000 2.117 77 M HA -0.089 4.391 4.480 0.000 0.000 0.262 77 M C 2.032 178.318 176.300 -0.022 0.000 1.065 77 M CA 1.497 56.784 55.300 -0.023 0.000 1.114 77 M CB -0.475 32.105 32.600 -0.032 0.000 1.361 77 M HN 0.386 nan 8.290 nan 0.000 0.408 78 I N 0.002 120.565 120.570 -0.011 0.000 2.315 78 I HA -0.259 3.911 4.170 0.000 0.000 0.248 78 I C 2.225 178.343 176.117 0.002 0.000 1.117 78 I CA 1.171 62.467 61.300 -0.008 0.000 1.404 78 I CB -0.288 37.709 38.000 -0.005 0.000 1.071 78 I HN 0.252 nan 8.210 nan 0.000 0.419 79 I N 0.838 121.413 120.570 0.009 0.000 2.226 79 I HA -0.284 3.886 4.170 0.000 0.000 0.245 79 I C 2.803 178.931 176.117 0.020 0.000 1.100 79 I CA 1.355 62.665 61.300 0.016 0.000 1.374 79 I CB -0.418 37.593 38.000 0.018 0.000 1.057 79 I HN 0.180 nan 8.210 nan 0.000 0.413 80 A N 0.839 123.667 122.820 0.013 0.000 1.873 80 A HA -0.107 4.213 4.320 0.000 0.000 0.215 80 A C 2.441 180.028 177.584 0.006 0.000 1.186 80 A CA 1.833 53.879 52.037 0.014 0.000 0.616 80 A CB -1.410 17.571 19.000 -0.031 0.000 0.823 80 A HN 0.449 nan 8.150 nan 0.000 0.442 81 G N -0.353 108.442 108.800 -0.009 0.000 2.418 81 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 81 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 81 G C 1.677 176.587 174.900 0.016 0.000 1.158 81 G CA 1.090 46.187 45.100 -0.005 0.000 0.771 81 G HN 0.565 nan 8.290 nan 0.000 0.545 82 K N 0.332 120.744 120.400 0.020 0.000 2.097 82 K HA -0.039 4.281 4.320 0.000 0.000 0.206 82 K C 2.814 179.450 176.600 0.059 0.000 1.049 82 K CA 1.175 57.481 56.287 0.031 0.000 0.933 82 K CB -0.191 32.324 32.500 0.025 0.000 0.717 82 K HN 0.308 nan 8.250 nan 0.000 0.442 83 S N 0.675 116.415 115.700 0.066 0.000 2.368 83 S HA -0.125 4.345 4.470 0.000 0.000 0.224 83 S C 2.071 176.762 174.600 0.152 0.000 1.029 83 S CA 1.180 59.445 58.200 0.108 0.000 0.988 83 S CB -0.146 63.081 63.200 0.046 0.000 0.838 83 S HN 0.360 nan 8.310 nan 0.000 0.462 84 A N 2.110 124.981 122.820 0.085 0.000 1.877 84 A HA -0.118 4.203 4.320 0.000 0.000 0.216 84 A C 2.027 179.668 177.584 0.096 0.000 1.186 84 A CA 1.845 53.932 52.037 0.083 0.000 0.620 84 A CB -1.007 18.020 19.000 0.045 0.000 0.822 84 A HN 0.605 nan 8.150 nan 0.000 0.443 85 N N -0.212 118.528 118.700 0.066 0.000 2.104 85 N HA -0.177 4.563 4.740 0.000 0.000 0.190 85 N C 1.679 177.213 175.510 0.041 0.000 1.024 85 N CA 1.696 54.772 53.050 0.042 0.000 0.853 85 N CB -0.437 38.065 38.487 0.024 0.000 1.008 85 N HN 0.630 nan 8.380 nan 0.000 0.424 86 E N 0.103 120.342 120.200 0.065 0.000 2.204 86 E HA -0.124 4.226 4.350 0.000 0.000 0.195 86 E C 0.484 177.001 176.600 -0.139 0.000 0.990 86 E CA 1.263 57.655 56.400 -0.014 0.000 0.821 86 E CB -0.070 29.644 29.700 0.023 0.000 0.750 86 E HN 0.512 nan 8.360 nan 0.000 0.477 87 H N -1.845 117.226 119.070 0.001 0.000 2.505 87 H HA 0.390 4.946 4.556 0.000 0.000 0.286 87 H C 0.805 176.132 175.328 -0.002 0.000 1.072 87 H CA 0.414 56.462 56.048 -0.000 0.000 1.141 87 H CB 0.894 30.658 29.762 0.003 0.000 1.550 87 H HN 0.223 nan 8.280 nan 0.000 0.547 88 G N 0.706 109.547 108.800 0.069 0.000 2.179 88 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 88 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 88 G C -0.040 174.886 174.900 0.044 0.000 1.010 88 G CA 0.452 45.576 45.100 0.039 0.000 0.736 88 G HN 0.272 nan 8.290 nan 0.000 0.513 89 V N 2.764 122.715 119.914 0.062 0.000 2.432 89 V HA 0.397 4.517 4.120 0.000 0.000 0.271 89 V C -0.986 175.127 176.094 0.031 0.000 1.046 89 V CA -1.381 60.946 62.300 0.046 0.000 0.945 89 V CB 1.404 33.260 31.823 0.054 0.000 0.992 89 V HN 0.280 nan 8.190 nan 0.000 0.471 90 P HA 0.137 nan 4.420 nan 0.000 0.268 90 P C -0.821 176.486 177.300 0.011 0.000 1.204 90 P CA 0.111 63.220 63.100 0.014 0.000 0.768 90 P CB 1.114 32.823 31.700 0.015 0.000 0.842 91 V N 4.849 124.763 119.914 0.001 0.000 2.495 91 V HA 0.366 4.486 4.120 0.000 0.000 0.298 91 V C 0.382 176.467 176.094 -0.015 0.000 1.031 91 V CA -0.668 61.627 62.300 -0.009 0.000 0.871 91 V CB 1.669 33.484 31.823 -0.013 0.000 0.988 91 V HN 0.393 nan 8.190 nan 0.000 0.432 92 I N 5.368 125.926 120.570 -0.020 0.000 2.474 92 I HA 0.521 4.691 4.170 0.000 0.000 0.294 92 I C -0.472 175.626 176.117 -0.032 0.000 1.005 92 I CA -0.753 60.533 61.300 -0.023 0.000 1.113 92 I CB 1.724 39.712 38.000 -0.019 0.000 1.289 92 I HN 0.484 nan 8.210 nan 0.000 0.436 93 L N 5.609 126.813 121.223 -0.032 0.000 2.346 93 L HA 0.570 4.910 4.340 0.000 0.000 0.276 93 L C -0.702 176.147 176.870 -0.034 0.000 1.006 93 L CA 0.088 54.906 54.840 -0.036 0.000 0.817 93 L CB 1.508 43.546 42.059 -0.036 0.000 1.272 93 L HN 0.465 nan 8.230 nan 0.000 0.421 94 D N 6.315 126.694 120.400 -0.036 0.000 2.464 94 D HA 0.350 4.990 4.640 0.000 0.000 0.243 94 D C -2.398 173.883 176.300 -0.032 0.000 1.104 94 D CA -1.708 52.273 54.000 -0.031 0.000 0.883 94 D CB 1.911 42.694 40.800 -0.030 0.000 1.050 94 D HN 0.386 nan 8.370 nan 0.000 0.524 95 P HA 0.035 nan 4.420 nan 0.000 0.228 95 P C 0.123 177.407 177.300 -0.028 0.000 1.748 95 P CA -0.325 62.755 63.100 -0.034 0.000 0.909 95 P CB -0.113 31.571 31.700 -0.027 0.000 1.882 96 V N 1.132 121.031 119.914 -0.026 0.000 2.583 96 V HA 0.062 4.183 4.120 0.000 0.000 0.302 96 V C 1.884 177.964 176.094 -0.024 0.000 1.033 96 V CA 1.696 63.986 62.300 -0.018 0.000 1.194 96 V CB -1.045 30.770 31.823 -0.013 0.000 0.879 96 V HN 0.716 nan 8.190 nan 0.000 0.482 97 G N 3.535 112.324 108.800 -0.019 0.000 2.162 97 G HA2 -0.128 3.832 3.960 0.000 0.000 0.260 97 G HA3 -0.128 3.832 3.960 0.000 0.000 0.260 97 G C 0.420 175.287 174.900 -0.054 0.000 0.976 97 G CA 0.168 45.250 45.100 -0.029 0.000 0.655 97 G HN 1.759 nan 8.290 nan 0.000 0.533 98 A N -0.406 122.386 122.820 -0.047 0.000 2.524 98 A HA 0.628 4.948 4.320 0.000 0.000 0.250 98 A C 1.967 179.466 177.584 -0.141 0.000 1.078 98 A CA 2.027 54.027 52.037 -0.062 0.000 0.761 98 A CB -0.064 18.930 19.000 -0.011 0.000 1.012 98 A HN 2.390 nan 8.150 nan 0.000 0.500 99 G N 1.131 109.748 108.800 -0.306 0.000 2.284 99 G HA2 -0.026 3.934 3.960 0.000 0.000 0.216 99 G HA3 -0.026 3.934 3.960 0.000 0.000 0.216 99 G C 1.290 175.934 174.900 -0.428 0.000 1.009 99 G CA 0.934 45.549 45.100 -0.808 0.000 0.625 99 G HN 1.847 nan 8.290 nan 0.000 0.501 100 A N -0.113 122.584 122.820 -0.206 0.000 1.873 100 A HA 0.466 4.787 4.320 0.000 0.000 0.215 100 A C 1.619 179.159 177.584 -0.073 0.000 1.186 100 A CA 2.749 54.722 52.037 -0.106 0.000 0.616 100 A CB -0.470 18.497 19.000 -0.055 0.000 0.823 100 A HN 1.975 nan 8.150 nan 0.000 0.442 101 T N -5.894 108.628 114.554 -0.054 0.000 2.906 101 T HA 0.560 4.910 4.350 0.000 0.000 0.295 101 T C -2.531 172.173 174.700 0.006 0.000 1.061 101 T CA -1.562 60.536 62.100 -0.003 0.000 1.000 101 T CB 1.932 70.832 68.868 0.053 0.000 1.103 101 T HN -0.108 nan 8.240 nan 0.000 0.486 102 P HA -0.012 nan 4.420 nan 0.000 0.215 102 P C 1.203 178.566 177.300 0.104 0.000 1.153 102 P CA 0.487 63.618 63.100 0.051 0.000 0.853 102 P CB -0.092 31.644 31.700 0.061 0.000 0.788 103 F N 0.981 120.917 119.950 -0.023 0.000 2.126 103 F HA -0.191 4.337 4.527 0.001 0.000 0.299 103 F C 2.084 177.873 175.800 -0.019 0.000 1.096 103 F CA 1.536 59.526 58.000 -0.017 0.000 1.255 103 F CB -0.461 38.531 39.000 -0.014 0.000 0.997 103 F HN -0.224 nan 8.300 nan 0.000 0.479 104 R N -0.879 119.577 120.500 -0.073 0.000 2.075 104 R HA -0.091 4.249 4.340 0.000 0.000 0.232 104 R C 2.099 178.306 176.300 -0.155 0.000 1.126 104 R CA 1.781 57.772 56.100 -0.182 0.000 0.963 104 R CB -1.098 29.153 30.300 -0.082 0.000 0.858 104 R HN 0.250 nan 8.270 nan 0.000 0.435 105 T N 1.325 115.823 114.554 -0.093 0.000 2.708 105 T HA -0.103 4.247 4.350 0.000 0.000 0.266 105 T C 1.587 176.249 174.700 -0.063 0.000 1.037 105 T CA 1.190 63.252 62.100 -0.063 0.000 1.146 105 T CB -0.062 68.782 68.868 -0.038 0.000 0.865 105 T HN 0.195 nan 8.240 nan 0.000 0.435 106 E N 1.151 121.312 120.200 -0.065 0.000 2.152 106 E HA 0.016 4.366 4.350 0.000 0.000 0.192 106 E C 2.559 179.090 176.600 -0.116 0.000 0.983 106 E CA 0.607 56.973 56.400 -0.057 0.000 0.818 106 E CB -0.393 29.307 29.700 -0.001 0.000 0.758 106 E HN 0.367 nan 8.360 nan 0.000 0.467 107 S N 0.980 116.535 115.700 -0.242 0.000 2.383 107 S HA -0.076 4.394 4.470 0.000 0.000 0.227 107 S C 2.062 176.561 174.600 -0.170 0.000 1.026 107 S CA 0.928 58.958 58.200 -0.284 0.000 0.981 107 S CB -0.087 62.793 63.200 -0.533 0.000 0.818 107 S HN 0.389 nan 8.310 nan 0.000 0.472 108 A N 2.030 124.764 122.820 -0.143 0.000 1.902 108 A HA -0.089 4.231 4.320 0.000 0.000 0.217 108 A C 2.137 179.683 177.584 -0.063 0.000 1.181 108 A CA 1.192 53.175 52.037 -0.090 0.000 0.623 108 A CB -0.416 18.543 19.000 -0.069 0.000 0.818 108 A HN 0.409 nan 8.150 nan 0.000 0.443 109 R N -0.760 119.707 120.500 -0.055 0.000 2.115 109 R HA -0.101 4.239 4.340 0.000 0.000 0.230 109 R C 1.802 178.081 176.300 -0.034 0.000 1.111 109 R CA 1.176 57.255 56.100 -0.035 0.000 0.976 109 R CB -0.287 30.000 30.300 -0.023 0.000 0.870 109 R HN 0.569 nan 8.270 nan 0.000 0.445 110 D N 1.079 121.452 120.400 -0.045 0.000 2.117 110 D HA -0.097 4.543 4.640 0.000 0.000 0.198 110 D C 1.768 178.047 176.300 -0.034 0.000 0.982 110 D CA 1.056 55.035 54.000 -0.035 0.000 0.828 110 D CB 0.040 40.815 40.800 -0.042 0.000 0.967 110 D HN 0.130 nan 8.370 nan 0.000 0.464 111 I N 0.356 120.898 120.570 -0.046 0.000 2.226 111 I HA -0.236 3.934 4.170 0.000 0.000 0.245 111 I C 2.434 178.533 176.117 -0.030 0.000 1.100 111 I CA 0.716 61.992 61.300 -0.040 0.000 1.374 111 I CB -0.162 37.808 38.000 -0.051 0.000 1.057 111 I HN 0.045 nan 8.210 nan 0.000 0.413 112 I N 0.245 120.797 120.570 -0.030 0.000 2.394 112 I HA -0.242 3.928 4.170 0.000 0.000 0.251 112 I C 2.611 178.717 176.117 -0.018 0.000 1.136 112 I CA 1.203 62.489 61.300 -0.024 0.000 1.425 112 I CB -0.380 37.605 38.000 -0.024 0.000 1.079 112 I HN 0.170 nan 8.210 nan 0.000 0.425 113 R N 0.391 120.880 120.500 -0.017 0.000 2.115 113 R HA -0.072 4.268 4.340 0.000 0.000 0.226 113 R C 1.638 177.932 176.300 -0.010 0.000 1.100 113 R CA 0.822 56.915 56.100 -0.012 0.000 0.980 113 R CB 0.028 30.322 30.300 -0.010 0.000 0.875 113 R HN 0.310 nan 8.270 nan 0.000 0.445 114 E N -0.188 120.006 120.200 -0.011 0.000 2.460 114 E HA 0.110 4.460 4.350 0.000 0.000 0.200 114 E C -0.122 176.474 176.600 -0.006 0.000 1.011 114 E CA 0.251 56.647 56.400 -0.007 0.000 0.912 114 E CB 0.975 30.671 29.700 -0.006 0.000 0.953 114 E HN -0.042 nan 8.360 nan 0.000 0.494 115 V N 1.759 121.667 119.914 -0.010 0.000 2.638 115 V HA 0.323 4.443 4.120 0.000 0.000 0.306 115 V C -0.029 176.059 176.094 -0.010 0.000 1.052 115 V CA -0.843 61.452 62.300 -0.009 0.000 0.885 115 V CB 2.432 34.246 31.823 -0.014 0.000 0.999 115 V HN -0.067 nan 8.190 nan 0.000 0.424 116 R N 4.278 124.774 120.500 -0.007 0.000 2.267 116 R HA 0.548 4.888 4.340 0.000 0.000 0.319 116 R C -1.015 175.279 176.300 -0.010 0.000 1.067 116 R CA -0.279 55.816 56.100 -0.008 0.000 0.936 116 R CB 0.648 30.944 30.300 -0.006 0.000 1.006 116 R HN 0.534 nan 8.270 nan 0.000 0.452 117 L N 1.715 122.930 121.223 -0.013 0.000 2.322 117 L HA 0.364 4.704 4.340 0.000 0.000 0.279 117 L C 1.114 177.975 176.870 -0.015 0.000 1.036 117 L CA -0.321 54.510 54.840 -0.015 0.000 0.807 117 L CB 1.780 43.828 42.059 -0.019 0.000 1.226 117 L HN 0.711 nan 8.230 nan 0.000 0.433 118 A N 2.352 125.164 122.820 -0.014 0.000 2.030 118 A HA 0.598 4.918 4.320 0.000 0.000 0.215 118 A C 0.772 178.345 177.584 -0.019 0.000 1.164 118 A CA 1.021 53.048 52.037 -0.016 0.000 0.697 118 A CB 0.057 19.050 19.000 -0.011 0.000 0.827 118 A HN 0.768 nan 8.150 nan 0.000 0.457 119 A N -1.148 121.662 122.820 -0.018 0.000 2.605 119 A HA 0.654 4.974 4.320 0.000 0.000 0.294 119 A C -1.353 176.218 177.584 -0.022 0.000 1.062 119 A CA -0.431 51.594 52.037 -0.020 0.000 0.682 119 A CB 0.625 19.612 19.000 -0.021 0.000 1.278 119 A HN 0.247 nan 8.150 nan 0.000 0.410 120 I N 0.817 121.374 120.570 -0.022 0.000 2.498 120 I HA 0.613 4.783 4.170 0.000 0.000 0.290 120 I C -0.108 175.995 176.117 -0.024 0.000 1.032 120 I CA -0.516 60.770 61.300 -0.023 0.000 1.073 120 I CB 2.235 40.222 38.000 -0.021 0.000 1.251 120 I HN 0.759 nan 8.210 nan 0.000 0.426 121 R N 4.345 124.828 120.500 -0.027 0.000 2.502 121 R HA 0.809 5.149 4.340 0.000 0.000 0.300 121 R C -0.935 175.351 176.300 -0.023 0.000 0.984 121 R CA -0.361 55.722 56.100 -0.028 0.000 0.882 121 R CB 2.042 32.318 30.300 -0.041 0.000 1.180 121 R HN 0.899 nan 8.270 nan 0.000 0.444 122 G N 2.104 110.895 108.800 -0.016 0.000 2.548 122 G HA2 0.147 4.107 3.960 0.000 0.000 0.301 122 G HA3 0.147 4.107 3.960 0.000 0.000 0.301 122 G C -1.563 173.335 174.900 -0.004 0.000 1.349 122 G CA -1.027 44.068 45.100 -0.009 0.000 0.792 122 G HN 0.706 nan 8.290 nan 0.000 0.481 123 N N -0.497 118.205 118.700 0.003 0.000 2.408 123 N HA 0.509 5.249 4.740 0.000 0.000 0.260 123 N C 1.550 177.063 175.510 0.004 0.000 1.242 123 N CA 0.368 53.420 53.050 0.005 0.000 0.959 123 N CB 1.003 39.497 38.487 0.010 0.000 1.201 123 N HN 0.851 nan 8.380 nan 0.000 0.511 124 A N 0.177 122.996 122.820 -0.001 0.000 1.927 124 A HA -0.165 4.155 4.320 0.000 0.000 0.220 124 A C 2.177 179.753 177.584 -0.012 0.000 1.185 124 A CA 2.583 54.613 52.037 -0.012 0.000 0.639 124 A CB -1.649 17.341 19.000 -0.017 0.000 0.820 124 A HN 0.897 nan 8.150 nan 0.000 0.451 125 A N -0.389 122.441 122.820 0.017 0.000 1.873 125 A HA -0.159 4.161 4.320 0.000 0.000 0.215 125 A C 1.913 179.583 177.584 0.144 0.000 1.186 125 A CA 1.626 53.702 52.037 0.065 0.000 0.616 125 A CB -0.593 18.480 19.000 0.121 0.000 0.823 125 A HN 0.645 nan 8.150 nan 0.000 0.442 126 E N -0.292 119.969 120.200 0.102 0.000 2.085 126 E HA -0.171 4.179 4.350 0.000 0.000 0.194 126 E C 1.870 178.504 176.600 0.057 0.000 0.994 126 E CA 1.169 57.621 56.400 0.088 0.000 0.801 126 E CB -0.241 29.479 29.700 0.034 0.000 0.743 126 E HN 0.519 nan 8.360 nan 0.000 0.453 127 I N 1.149 121.729 120.570 0.017 0.000 2.252 127 I HA -0.205 3.965 4.170 0.000 0.000 0.245 127 I C 2.515 178.614 176.117 -0.030 0.000 1.102 127 I CA 1.091 62.386 61.300 -0.008 0.000 1.385 127 I CB -1.449 36.540 38.000 -0.019 0.000 1.064 127 I HN 0.032 nan 8.210 nan 0.000 0.414 128 A N 0.339 123.119 122.820 -0.067 0.000 1.865 128 A HA -0.262 4.058 4.320 0.000 0.000 0.217 128 A C 2.204 179.685 177.584 -0.172 0.000 1.191 128 A CA 2.008 53.952 52.037 -0.155 0.000 0.623 128 A CB -1.210 17.643 19.000 -0.245 0.000 0.826 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 H N -1.019 118.022 119.070 -0.049 0.000 2.357 129 H HA -0.055 4.501 4.556 0.000 0.000 0.301 129 H C 2.379 177.680 175.328 -0.044 0.000 1.082 129 H CA 1.902 57.922 56.048 -0.046 0.000 1.342 129 H CB -0.185 29.555 29.762 -0.036 0.000 1.389 129 H HN 0.459 nan 8.280 nan 0.000 0.511 130 T N 0.248 114.847 114.554 0.076 0.000 2.746 130 T HA -0.143 4.207 4.350 0.000 0.000 0.267 130 T C 2.157 176.854 174.700 -0.004 0.000 1.039 130 T CA 1.558 63.671 62.100 0.022 0.000 1.142 130 T CB -0.369 68.502 68.868 0.004 0.000 0.866 130 T HN 0.382 nan 8.240 nan 0.000 0.444 131 V N -0.951 118.951 119.914 -0.021 0.000 3.461 131 V HA 0.518 4.638 4.120 0.000 0.000 0.267 131 V C 1.451 177.520 176.094 -0.042 0.000 1.186 131 V CA 0.486 62.766 62.300 -0.033 0.000 1.154 131 V CB -0.943 30.855 31.823 -0.042 0.000 0.802 131 V HN 0.586 nan 8.190 nan 0.000 0.474 132 G N -0.035 108.738 108.800 -0.044 0.000 2.164 132 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 132 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 132 G C -0.072 174.769 174.900 -0.098 0.000 1.031 132 G CA -0.053 45.016 45.100 -0.052 0.000 0.730 132 G HN 0.733 nan 8.290 nan 0.000 0.501 133 V N 1.246 121.071 119.914 -0.148 0.000 2.740 133 V HA 0.324 4.444 4.120 0.000 0.000 0.303 133 V C 1.538 177.474 176.094 -0.263 0.000 1.054 133 V CA 0.698 62.870 62.300 -0.215 0.000 1.106 133 V CB 1.085 32.758 31.823 -0.250 0.000 0.957 133 V HN 0.460 nan 8.190 nan 0.000 0.486 134 T N 4.258 118.604 114.554 -0.348 0.000 2.934 134 T HA -0.040 4.310 4.350 0.000 0.000 0.306 134 T C 1.103 175.504 174.700 -0.498 0.000 1.042 134 T CA 0.473 62.315 62.100 -0.430 0.000 1.145 134 T CB 0.312 68.777 68.868 -0.672 0.000 0.982 134 T HN 0.997 nan 8.240 nan 0.000 0.544 135 D N 2.876 123.120 120.400 -0.261 0.000 2.269 135 D HA -0.225 4.415 4.640 0.000 0.000 0.191 135 D C 2.007 178.239 176.300 -0.114 0.000 1.007 135 D CA 2.352 56.291 54.000 -0.102 0.000 0.855 135 D CB -0.150 40.700 40.800 0.085 0.000 0.979 135 D HN 0.848 nan 8.370 nan 0.000 0.452 136 W N 0.459 121.756 121.300 -0.005 0.000 2.359 136 W HA -0.112 4.548 4.660 -0.000 0.000 0.275 136 W C 1.797 178.306 176.519 -0.017 0.000 1.217 136 W CA 0.128 57.470 57.345 -0.006 0.000 1.196 136 W CB -1.260 28.199 29.460 -0.003 0.000 1.129 136 W HN 0.150 nan 8.180 nan 0.000 0.566 137 L N 0.590 121.522 121.223 -0.485 0.000 2.240 137 L HA -0.166 4.174 4.340 0.000 0.000 0.211 137 L C 2.658 179.410 176.870 -0.197 0.000 1.106 137 L CA 0.385 55.001 54.840 -0.374 0.000 0.793 137 L CB -0.566 41.126 42.059 -0.612 0.000 0.927 137 L HN -0.197 nan 8.230 nan 0.000 0.446 138 I N -0.056 120.389 120.570 -0.209 0.000 2.248 138 I HA -0.313 3.857 4.170 0.000 0.000 0.248 138 I C 2.445 178.522 176.117 -0.068 0.000 1.107 138 I CA 1.343 62.541 61.300 -0.170 0.000 1.373 138 I CB -1.120 36.759 38.000 -0.203 0.000 1.055 138 I HN 0.265 nan 8.210 nan 0.000 0.418 139 K N 0.938 121.330 120.400 -0.013 0.000 2.189 139 K HA -0.170 4.150 4.320 0.000 0.000 0.207 139 K C 1.645 178.251 176.600 0.009 0.000 1.046 139 K CA 1.234 57.534 56.287 0.021 0.000 0.928 139 K CB -0.959 31.575 32.500 0.057 0.000 0.720 139 K HN 0.474 nan 8.250 nan 0.000 0.458 140 G N 0.583 109.379 108.800 -0.006 0.000 3.327 140 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 140 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 140 G C 0.898 175.789 174.900 -0.015 0.000 1.261 140 G CA 0.047 45.143 45.100 -0.008 0.000 1.438 140 G HN 0.124 nan 8.290 nan 0.000 0.530 141 V N -1.304 118.604 119.914 -0.009 0.000 3.305 141 V HA 0.075 4.195 4.120 0.000 0.000 0.247 141 V C 1.004 177.100 176.094 0.003 0.000 1.426 141 V CA -0.079 62.217 62.300 -0.007 0.000 1.162 141 V CB 0.177 31.992 31.823 -0.012 0.000 0.961 141 V HN 0.210 nan 8.190 nan 0.000 0.449 142 D N 0.926 121.331 120.400 0.009 0.000 2.273 142 D HA 0.456 5.096 4.640 0.000 0.000 0.247 142 D C 0.813 177.119 176.300 0.010 0.000 1.313 142 D CA 1.188 55.195 54.000 0.013 0.000 0.974 142 D CB 0.393 41.204 40.800 0.018 0.000 1.157 142 D HN 0.461 nan 8.370 nan 0.000 0.533 143 A N -1.033 121.793 122.820 0.011 0.000 6.359 143 A HA -0.004 4.316 4.320 0.000 0.000 0.256 143 A C 0.656 178.243 177.584 0.007 0.000 2.122 143 A CA 0.587 52.629 52.037 0.009 0.000 0.707 143 A CB -1.611 17.396 19.000 0.011 0.000 1.048 143 A HN 0.786 nan 8.150 nan 0.000 0.373 144 G N -0.389 108.415 108.800 0.006 0.000 2.391 144 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 144 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 144 G C -0.345 174.559 174.900 0.006 0.000 1.072 144 G CA 1.148 46.251 45.100 0.005 0.000 1.016 144 G HN 1.235 nan 8.290 nan 0.000 0.418 145 E N 1.158 121.361 120.200 0.005 0.000 2.381 145 E HA 0.559 4.909 4.350 0.000 0.000 0.286 145 E C -0.074 176.529 176.600 0.005 0.000 0.960 145 E CA -0.267 56.137 56.400 0.006 0.000 0.793 145 E CB 1.317 31.020 29.700 0.005 0.000 1.225 145 E HN 0.589 nan 8.360 nan 0.000 0.420 146 G N 1.823 110.627 108.800 0.008 0.000 5.602 146 G HA2 0.533 4.493 3.960 0.000 0.000 0.197 146 G HA3 0.533 4.493 3.960 0.000 0.000 0.197 146 G C -0.305 174.603 174.900 0.013 0.000 0.705 146 G CA 0.020 45.125 45.100 0.007 0.000 0.662 146 G HN 0.810 nan 8.290 nan 0.000 0.365 147 G N -1.051 107.758 108.800 0.014 0.000 1.824 147 G HA2 0.630 4.590 3.960 0.000 0.000 0.294 147 G HA3 0.630 4.590 3.960 0.000 0.000 0.294 147 G C 0.261 175.172 174.900 0.017 0.000 1.796 147 G CA 0.968 46.081 45.100 0.022 0.000 0.919 147 G HN 1.509 nan 8.290 nan 0.000 0.595 148 G N 2.971 111.779 108.800 0.013 0.000 1.838 148 G HA2 0.107 4.067 3.960 0.000 0.000 0.067 148 G HA3 0.107 4.067 3.960 0.000 0.000 0.067 148 G C 0.830 175.731 174.900 0.002 0.000 1.666 148 G CA 1.186 46.291 45.100 0.009 0.000 1.135 148 G HN 1.067 nan 8.290 nan 0.000 0.333 149 D N 1.457 121.856 120.400 -0.001 0.000 2.350 149 D HA 0.027 4.667 4.640 0.000 0.000 0.216 149 D C 2.212 178.504 176.300 -0.014 0.000 0.968 149 D CA 0.695 54.690 54.000 -0.008 0.000 0.894 149 D CB -0.052 40.742 40.800 -0.010 0.000 0.909 149 D HN 0.326 nan 8.370 nan 0.000 0.520 150 I N 0.697 121.261 120.570 -0.010 0.000 2.546 150 I HA -0.068 4.102 4.170 0.000 0.000 0.255 150 I C 2.425 178.538 176.117 -0.007 0.000 1.163 150 I CA 0.275 61.567 61.300 -0.012 0.000 1.457 150 I CB -0.573 37.422 38.000 -0.009 0.000 1.092 150 I HN 0.061 nan 8.210 nan 0.000 0.434 151 I N 0.656 121.225 120.570 -0.001 0.000 2.315 151 I HA -0.273 3.897 4.170 0.000 0.000 0.248 151 I C 2.682 178.798 176.117 -0.003 0.000 1.117 151 I CA 1.182 62.485 61.300 0.004 0.000 1.404 151 I CB -0.253 37.751 38.000 0.007 0.000 1.071 151 I HN 0.198 nan 8.210 nan 0.000 0.419 152 R N 0.134 120.628 120.500 -0.010 0.000 2.073 152 R HA -0.140 4.200 4.340 0.000 0.000 0.229 152 R C 2.263 178.550 176.300 -0.022 0.000 1.120 152 R CA 0.991 57.082 56.100 -0.016 0.000 0.967 152 R CB -0.494 29.796 30.300 -0.018 0.000 0.862 152 R HN 0.205 nan 8.270 nan 0.000 0.436 153 L N 1.125 122.333 121.223 -0.027 0.000 2.012 153 L HA -0.134 4.206 4.340 0.000 0.000 0.210 153 L C 2.256 179.110 176.870 -0.027 0.000 1.073 153 L CA 2.034 56.852 54.840 -0.036 0.000 0.748 153 L CB -0.704 41.329 42.059 -0.043 0.000 0.891 153 L HN 0.143 nan 8.230 nan 0.000 0.431 154 A N -1.003 121.808 122.820 -0.015 0.000 1.858 154 A HA -0.302 4.018 4.320 0.000 0.000 0.216 154 A C 2.349 179.932 177.584 -0.001 0.000 1.190 154 A CA 1.958 53.992 52.037 -0.005 0.000 0.617 154 A CB -0.824 18.181 19.000 0.009 0.000 0.827 154 A HN 0.666 nan 8.150 nan 0.000 0.443 155 Q N -0.719 119.080 119.800 -0.001 0.000 2.079 155 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 155 Q C 2.233 178.224 176.000 -0.015 0.000 0.974 155 Q CA 1.759 57.560 55.803 -0.003 0.000 0.840 155 Q CB -0.180 28.553 28.738 -0.008 0.000 0.898 155 Q HN 0.794 nan 8.270 nan 0.000 0.430 156 Q N -0.418 119.369 119.800 -0.021 0.000 2.124 156 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 156 Q C 2.004 177.987 176.000 -0.028 0.000 0.977 156 Q CA 1.279 57.066 55.803 -0.027 0.000 0.850 156 Q CB -0.131 28.588 28.738 -0.033 0.000 0.901 156 Q HN 0.462 nan 8.270 nan 0.000 0.429 157 A N 0.994 123.797 122.820 -0.027 0.000 1.929 157 A HA -0.001 4.319 4.320 0.000 0.000 0.216 157 A C 2.284 179.856 177.584 -0.020 0.000 1.176 157 A CA 1.285 53.305 52.037 -0.028 0.000 0.628 157 A CB -0.593 18.390 19.000 -0.029 0.000 0.816 157 A HN 0.371 nan 8.150 nan 0.000 0.444 158 A N -0.557 122.255 122.820 -0.014 0.000 1.930 158 A HA -0.182 4.138 4.320 0.000 0.000 0.217 158 A C 2.107 179.683 177.584 -0.013 0.000 1.175 158 A CA 1.599 53.631 52.037 -0.009 0.000 0.627 158 A CB -0.472 18.530 19.000 0.002 0.000 0.815 158 A HN 0.649 nan 8.150 nan 0.000 0.443 159 Q N -0.694 119.096 119.800 -0.016 0.000 2.083 159 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 159 Q C 2.183 178.172 176.000 -0.018 0.000 0.969 159 Q CA 1.577 57.369 55.803 -0.019 0.000 0.838 159 Q CB -0.169 28.555 28.738 -0.022 0.000 0.900 159 Q HN 0.728 nan 8.270 nan 0.000 0.436 160 K N 0.918 121.306 120.400 -0.020 0.000 2.097 160 K HA -0.107 4.213 4.320 0.000 0.000 0.205 160 K C 1.417 178.006 176.600 -0.018 0.000 1.050 160 K CA 0.988 57.263 56.287 -0.020 0.000 0.938 160 K CB 0.130 32.615 32.500 -0.025 0.000 0.718 160 K HN 0.169 nan 8.250 nan 0.000 0.442 161 L N 0.858 122.070 121.223 -0.018 0.000 2.667 161 L HA 0.124 4.464 4.340 0.000 0.000 0.232 161 L C 0.087 176.948 176.870 -0.015 0.000 1.138 161 L CA -0.379 54.451 54.840 -0.017 0.000 0.921 161 L CB -0.466 41.582 42.059 -0.018 0.000 1.180 161 L HN 0.276 nan 8.230 nan 0.000 0.487 162 N N 1.291 119.983 118.700 -0.014 0.000 2.669 162 N HA -0.213 4.527 4.740 0.000 0.000 0.266 162 N C -0.211 175.291 175.510 -0.014 0.000 1.024 162 N CA 1.136 54.178 53.050 -0.013 0.000 0.766 162 N CB -0.456 38.024 38.487 -0.012 0.000 0.898 162 N HN 0.480 nan 8.380 nan 0.000 0.548 163 T N -1.434 113.113 114.554 -0.013 0.000 2.645 163 T HA 0.621 4.971 4.350 0.000 0.000 0.300 163 T C -1.294 173.400 174.700 -0.011 0.000 1.210 163 T CA -0.168 61.923 62.100 -0.015 0.000 1.034 163 T CB 0.962 69.820 68.868 -0.016 0.000 1.537 163 T HN -0.032 nan 8.240 nan 0.000 0.492 164 V N 2.865 122.772 119.914 -0.013 0.000 2.427 164 V HA 0.553 4.673 4.120 0.000 0.000 0.286 164 V C -0.475 175.616 176.094 -0.006 0.000 1.034 164 V CA -0.750 61.546 62.300 -0.006 0.000 0.893 164 V CB 1.351 33.164 31.823 -0.017 0.000 0.982 164 V HN 0.584 nan 8.190 nan 0.000 0.452 165 I N 4.300 124.872 120.570 0.003 0.000 2.362 165 I HA 0.580 4.750 4.170 0.000 0.000 0.289 165 I C 0.318 176.436 176.117 0.003 0.000 0.994 165 I CA -0.435 60.864 61.300 -0.002 0.000 1.158 165 I CB 1.526 39.524 38.000 -0.003 0.000 1.315 165 I HN 0.677 nan 8.210 nan 0.000 0.451 166 A N 8.263 131.079 122.820 -0.008 0.000 2.277 166 A HA 0.695 5.015 4.320 0.000 0.000 0.318 166 A C -0.292 177.284 177.584 -0.013 0.000 1.339 166 A CA -0.459 51.572 52.037 -0.010 0.000 0.875 166 A CB 0.304 19.289 19.000 -0.024 0.000 1.158 166 A HN 0.634 nan 8.150 nan 0.000 0.514 167 I N 3.693 124.258 120.570 -0.009 0.000 2.297 167 I HA 0.178 4.348 4.170 0.000 0.000 0.291 167 I C 1.018 177.126 176.117 -0.014 0.000 1.033 167 I CA -0.282 61.011 61.300 -0.011 0.000 1.253 167 I CB 1.384 39.378 38.000 -0.011 0.000 1.396 167 I HN 0.749 nan 8.210 nan 0.000 0.476 168 T N 2.775 117.322 114.554 -0.012 0.000 2.918 168 T HA 0.659 5.009 4.350 0.000 0.000 0.302 168 T C 0.228 174.924 174.700 -0.007 0.000 1.045 168 T CA -0.328 61.767 62.100 -0.008 0.000 1.114 168 T CB 1.633 70.501 68.868 -0.001 0.000 0.965 168 T HN 0.893 nan 8.240 nan 0.000 0.540 169 G N 0.859 109.654 108.800 -0.008 0.000 2.349 169 G HA2 0.284 4.244 3.960 0.000 0.000 0.294 169 G HA3 0.284 4.244 3.960 0.000 0.000 0.294 169 G C 0.091 174.983 174.900 -0.013 0.000 1.380 169 G CA -0.070 45.025 45.100 -0.010 0.000 0.811 169 G HN 0.700 nan 8.290 nan 0.000 0.519 170 E N -1.301 118.891 120.200 -0.014 0.000 2.070 170 E HA -0.108 4.242 4.350 0.000 0.000 0.197 170 E C 0.547 177.130 176.600 -0.028 0.000 1.004 170 E CA 1.348 57.739 56.400 -0.014 0.000 0.805 170 E CB -0.024 29.668 29.700 -0.012 0.000 0.744 170 E HN 0.227 nan 8.360 nan 0.000 0.451 171 V N 2.672 122.553 119.914 -0.054 0.000 2.370 171 V HA 0.139 4.259 4.120 0.000 0.000 0.279 171 V C -0.496 175.519 176.094 -0.131 0.000 1.029 171 V CA -0.585 61.620 62.300 -0.157 0.000 0.870 171 V CB 1.540 33.275 31.823 -0.148 0.000 0.984 171 V HN 0.126 nan 8.190 nan 0.000 0.451 172 D N 3.451 123.760 120.400 -0.152 0.000 2.210 172 D HA 0.444 5.084 4.640 0.000 0.000 0.249 172 D C -0.642 175.615 176.300 -0.072 0.000 1.062 172 D CA -0.133 53.818 54.000 -0.081 0.000 0.891 172 D CB 2.667 43.435 40.800 -0.053 0.000 1.186 172 D HN 0.244 nan 8.370 nan 0.000 0.432 173 V N 3.439 123.337 119.914 -0.028 0.000 2.378 173 V HA 0.410 4.530 4.120 0.000 0.000 0.288 173 V C 0.080 176.191 176.094 0.028 0.000 1.016 173 V CA -0.717 61.587 62.300 0.006 0.000 0.840 173 V CB 1.759 33.585 31.823 0.005 0.000 0.994 173 V HN 0.424 nan 8.190 nan 0.000 0.431 174 I N 4.097 124.710 120.570 0.071 0.000 2.608 174 I HA 0.931 5.102 4.170 0.000 0.000 0.295 174 I C -0.329 175.870 176.117 0.137 0.000 1.049 174 I CA -0.365 60.981 61.300 0.077 0.000 1.063 174 I CB 1.917 39.949 38.000 0.054 0.000 1.248 174 I HN 0.750 nan 8.210 nan 0.000 0.424 175 A N 4.905 127.788 122.820 0.106 0.000 2.612 175 A HA 0.647 4.967 4.320 0.000 0.000 0.293 175 A C -1.827 175.814 177.584 0.094 0.000 1.075 175 A CA -0.613 51.505 52.037 0.135 0.000 0.680 175 A CB 1.567 20.624 19.000 0.094 0.000 1.279 175 A HN 0.728 nan 8.150 nan 0.000 0.411 176 D N -0.637 119.833 120.400 0.116 0.000 2.666 176 D HA 0.480 5.120 4.640 0.000 0.000 0.252 176 D C 0.870 177.193 176.300 0.038 0.000 1.143 176 D CA 0.419 54.459 54.000 0.068 0.000 1.096 176 D CB -0.279 40.566 40.800 0.074 0.000 1.260 176 D HN 0.212 nan 8.370 nan 0.000 0.633 177 T N -0.711 113.849 114.554 0.011 0.000 2.803 177 T HA -0.060 4.290 4.350 0.000 0.000 0.269 177 T C 1.305 175.960 174.700 -0.075 0.000 1.052 177 T CA 1.895 63.981 62.100 -0.024 0.000 1.136 177 T CB -0.224 68.629 68.868 -0.024 0.000 0.864 177 T HN 0.418 nan 8.240 nan 0.000 0.467 178 S N -0.705 114.905 115.700 -0.150 0.000 2.578 178 S HA 0.186 4.656 4.470 0.000 0.000 0.228 178 S C 0.038 174.289 174.600 -0.582 0.000 1.022 178 S CA -0.469 57.507 58.200 -0.374 0.000 0.967 178 S CB 0.524 63.428 63.200 -0.493 0.000 0.914 178 S HN 0.512 nan 8.310 nan 0.000 0.515 179 H N 0.257 119.366 119.070 0.064 0.000 2.768 179 H HA 0.674 5.230 4.556 0.000 0.000 0.371 179 H C -1.143 174.253 175.328 0.114 0.000 1.151 179 H CA -0.537 55.560 56.048 0.082 0.000 1.165 179 H CB 1.886 31.788 29.762 0.234 0.000 1.722 179 H HN -0.087 nan 8.280 nan 0.000 0.543 180 V N 2.544 122.550 119.914 0.154 0.000 2.760 180 V HA 0.352 4.472 4.120 0.000 0.000 0.309 180 V C -1.308 174.802 176.094 0.026 0.000 1.077 180 V CA -0.777 61.601 62.300 0.129 0.000 0.910 180 V CB 1.956 33.804 31.823 0.042 0.000 1.008 180 V HN 0.614 nan 8.190 nan 0.000 0.424 181 Y N 0.838 121.192 120.300 0.091 0.000 2.553 181 Y HA 0.703 5.253 4.550 0.000 0.000 0.347 181 Y C 0.366 176.297 175.900 0.052 0.000 1.019 181 Y CA -0.840 57.311 58.100 0.084 0.000 1.032 181 Y CB 2.577 41.094 38.460 0.094 0.000 1.284 181 Y HN 0.705 nan 8.280 nan 0.000 0.466 182 T N 0.783 115.470 114.554 0.222 0.000 2.856 182 T HA 0.834 5.184 4.350 0.000 0.000 0.283 182 T C -1.051 173.677 174.700 0.047 0.000 1.008 182 T CA -0.827 61.322 62.100 0.082 0.000 0.997 182 T CB 1.005 69.932 68.868 0.098 0.000 0.992 182 T HN 0.480 nan 8.240 nan 0.000 0.454 183 L N 2.989 124.117 121.223 -0.158 0.000 2.346 183 L HA 0.486 4.826 4.340 0.000 0.000 0.276 183 L C 0.192 176.864 176.870 -0.330 0.000 1.006 183 L CA -1.027 53.758 54.840 -0.091 0.000 0.817 183 L CB 1.637 43.679 42.059 -0.027 0.000 1.272 183 L HN 0.808 nan 8.230 nan 0.000 0.421 184 H N 1.909 121.018 119.070 0.066 0.000 2.534 184 H HA 0.373 4.929 4.556 0.000 0.000 0.250 184 H C -0.799 174.573 175.328 0.073 0.000 1.256 184 H CA -0.355 55.732 56.048 0.064 0.000 1.000 184 H CB 0.549 30.348 29.762 0.062 0.000 1.801 184 H HN 0.580 nan 8.280 nan 0.000 0.569 185 N N 0.444 119.220 118.700 0.128 0.000 2.545 185 N HA 0.522 5.262 4.740 0.000 0.000 0.289 185 N C 0.645 176.213 175.510 0.096 0.000 1.279 185 N CA 0.175 53.298 53.050 0.122 0.000 0.824 185 N CB 2.847 41.405 38.487 0.118 0.000 1.395 185 N HN 0.528 nan 8.380 nan 0.000 0.526 186 G N -0.476 108.381 108.800 0.095 0.000 2.422 186 G HA2 -0.009 3.951 3.960 0.000 0.000 0.607 186 G HA3 -0.009 3.951 3.960 0.000 0.000 0.607 186 G C -1.654 173.323 174.900 0.129 0.000 1.270 186 G CA -0.641 44.523 45.100 0.106 0.000 0.992 186 G HN 0.916 nan 8.290 nan 0.000 0.499 187 H N -0.777 118.296 119.070 0.005 0.000 3.046 187 H HA 0.615 5.171 4.556 0.000 0.000 0.363 187 H C 1.130 176.400 175.328 -0.096 0.000 1.203 187 H CA -0.555 55.457 56.048 -0.059 0.000 1.169 187 H CB 1.516 31.217 29.762 -0.102 0.000 1.851 187 H HN 0.487 nan 8.280 nan 0.000 0.546 188 K N 2.660 122.767 120.400 -0.488 0.000 2.360 188 K HA -0.037 4.283 4.320 0.000 0.000 0.201 188 K C 1.489 177.986 176.600 -0.171 0.000 1.046 188 K CA 0.865 56.990 56.287 -0.269 0.000 0.945 188 K CB 0.120 32.439 32.500 -0.302 0.000 0.750 188 K HN 0.533 nan 8.250 nan 0.000 0.464 189 L N 0.836 121.974 121.223 -0.141 0.000 2.265 189 L HA -0.169 4.171 4.340 0.000 0.000 0.215 189 L C 1.999 178.690 176.870 -0.299 0.000 1.117 189 L CA 0.780 55.357 54.840 -0.438 0.000 0.782 189 L CB -0.300 40.998 42.059 -1.269 0.000 0.914 189 L HN 0.227 nan 8.230 nan 0.000 0.441 190 L N -0.408 120.786 121.223 -0.049 0.000 2.187 190 L HA -0.205 4.135 4.340 0.000 0.000 0.213 190 L C 2.605 179.559 176.870 0.140 0.000 1.100 190 L CA 1.746 56.733 54.840 0.245 0.000 0.765 190 L CB -0.835 41.380 42.059 0.261 0.000 0.904 190 L HN 0.462 nan 8.230 nan 0.000 0.437 191 T N -4.197 110.384 114.554 0.044 0.000 3.118 191 T HA -0.049 4.301 4.350 0.000 0.000 0.260 191 T C 1.490 176.199 174.700 0.015 0.000 1.139 191 T CA 0.395 62.511 62.100 0.027 0.000 1.085 191 T CB -0.028 68.837 68.868 -0.006 0.000 0.934 191 T HN 0.114 nan 8.240 nan 0.000 0.518 192 K N 1.011 121.419 120.400 0.014 0.000 2.372 192 K HA 0.359 4.679 4.320 0.000 0.000 0.200 192 K C -0.243 176.373 176.600 0.027 0.000 1.022 192 K CA -0.021 56.271 56.287 0.008 0.000 1.125 192 K CB 0.959 33.451 32.500 -0.014 0.000 0.855 192 K HN 0.316 nan 8.250 nan 0.000 0.524 193 V N 1.430 121.374 119.914 0.050 0.000 2.407 193 V HA 0.140 4.260 4.120 0.000 0.000 0.291 193 V C 0.129 176.177 176.094 -0.077 0.000 1.018 193 V CA -0.846 61.441 62.300 -0.023 0.000 0.842 193 V CB 1.782 33.623 31.823 0.031 0.000 0.996 193 V HN 0.038 nan 8.190 nan 0.000 0.426 194 T N 3.711 118.183 114.554 -0.137 0.000 2.916 194 T HA 0.443 4.793 4.350 0.000 0.000 0.303 194 T C 1.262 175.880 174.700 -0.136 0.000 1.025 194 T CA 1.540 63.580 62.100 -0.100 0.000 1.142 194 T CB 0.424 69.240 68.868 -0.086 0.000 0.947 194 T HN 1.563 nan 8.240 nan 0.000 0.544 195 G N 2.923 111.732 108.800 0.016 0.000 2.195 195 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 195 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 195 G C 1.282 176.372 174.900 0.316 0.000 0.984 195 G CA 0.543 45.741 45.100 0.164 0.000 0.633 195 G HN 1.192 nan 8.290 nan 0.000 0.525 196 A N 0.354 123.330 122.820 0.260 0.000 1.908 196 A HA 0.260 4.580 4.320 0.000 0.000 0.218 196 A C 2.763 180.524 177.584 0.295 0.000 1.181 196 A CA 2.541 54.823 52.037 0.408 0.000 0.627 196 A CB -0.998 18.198 19.000 0.327 0.000 0.818 196 A HN 1.644 nan 8.150 nan 0.000 0.445 197 G N -1.102 107.797 108.800 0.165 0.000 2.394 197 G HA2 -0.066 3.895 3.960 0.000 0.000 0.214 197 G HA3 -0.066 3.895 3.960 0.000 0.000 0.214 197 G C 1.810 176.722 174.900 0.020 0.000 1.176 197 G CA 1.153 46.298 45.100 0.075 0.000 0.786 197 G HN 0.488 nan 8.290 nan 0.000 0.533 198 S N 0.495 116.227 115.700 0.053 0.000 2.383 198 S HA -0.133 4.337 4.470 0.000 0.000 0.229 198 S C 2.166 176.769 174.600 0.005 0.000 1.030 198 S CA 1.229 59.447 58.200 0.030 0.000 1.002 198 S CB -0.293 62.942 63.200 0.059 0.000 0.829 198 S HN 0.269 nan 8.310 nan 0.000 0.467 199 L N 1.671 122.924 121.223 0.049 0.000 2.046 199 L HA 0.025 4.365 4.340 0.000 0.000 0.208 199 L C 2.019 178.758 176.870 -0.219 0.000 1.077 199 L CA 1.425 56.251 54.840 -0.023 0.000 0.747 199 L CB -0.831 41.267 42.059 0.065 0.000 0.896 199 L HN 0.262 nan 8.230 nan 0.000 0.432 200 L N -0.637 120.337 121.223 -0.415 0.000 2.042 200 L HA -0.184 4.156 4.340 0.000 0.000 0.210 200 L C 2.317 178.989 176.870 -0.331 0.000 1.076 200 L CA 2.504 56.916 54.840 -0.712 0.000 0.749 200 L CB -1.314 40.319 42.059 -0.710 0.000 0.893 200 L HN 0.374 nan 8.230 nan 0.000 0.432 201 T N -1.081 113.362 114.554 -0.185 0.000 2.746 201 T HA -0.142 4.208 4.350 0.000 0.000 0.267 201 T C 1.970 176.622 174.700 -0.079 0.000 1.039 201 T CA 1.622 63.657 62.100 -0.109 0.000 1.142 201 T CB -0.297 68.531 68.868 -0.067 0.000 0.866 201 T HN 0.390 nan 8.240 nan 0.000 0.444 202 S N 0.665 116.322 115.700 -0.071 0.000 2.402 202 S HA -0.036 4.434 4.470 0.000 0.000 0.229 202 S C 2.268 176.861 174.600 -0.011 0.000 1.021 202 S CA 0.465 58.647 58.200 -0.031 0.000 0.974 202 S CB -0.340 62.847 63.200 -0.021 0.000 0.800 202 S HN 0.267 nan 8.310 nan 0.000 0.484 203 V N 1.377 121.259 119.914 -0.054 0.000 2.427 203 V HA -0.118 4.002 4.120 0.000 0.000 0.248 203 V C 2.257 178.414 176.094 0.105 0.000 1.051 203 V CA 1.251 63.567 62.300 0.028 0.000 1.048 203 V CB -0.633 31.141 31.823 -0.081 0.000 0.666 203 V HN 0.334 nan 8.190 nan 0.000 0.456 204 V N 0.961 120.863 119.914 -0.019 0.000 2.392 204 V HA -0.212 3.908 4.120 0.000 0.000 0.249 204 V C 2.615 178.766 176.094 0.095 0.000 1.059 204 V CA 2.183 64.485 62.300 0.003 0.000 1.051 204 V CB -1.378 30.413 31.823 -0.054 0.000 0.658 204 V HN 0.618 nan 8.190 nan 0.000 0.455 205 G N -0.352 108.485 108.800 0.062 0.000 2.446 205 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 205 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 205 G C 1.799 176.757 174.900 0.097 0.000 1.168 205 G CA 1.072 46.210 45.100 0.064 0.000 0.771 205 G HN 0.612 nan 8.290 nan 0.000 0.551 206 A N 0.333 123.226 122.820 0.122 0.000 1.917 206 A HA 0.035 4.355 4.320 0.000 0.000 0.219 206 A C 2.183 179.802 177.584 0.059 0.000 1.182 206 A CA 1.618 53.704 52.037 0.083 0.000 0.633 206 A CB -0.559 18.491 19.000 0.084 0.000 0.819 206 A HN 0.305 nan 8.150 nan 0.000 0.448 207 F N -0.646 119.313 119.950 0.015 0.000 2.206 207 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 207 F C 2.606 178.433 175.800 0.045 0.000 1.090 207 F CA 0.878 58.896 58.000 0.030 0.000 1.323 207 F CB -0.809 38.203 39.000 0.020 0.000 1.028 207 F HN 0.230 nan 8.300 nan 0.000 0.492 208 C N -0.169 119.250 119.300 0.198 0.000 2.419 208 C HA -0.054 4.406 4.460 0.000 0.000 0.283 208 C C 2.990 178.027 174.990 0.080 0.000 1.373 208 C CA 0.908 59.995 59.018 0.116 0.000 1.781 208 C CB -1.714 26.069 27.740 0.072 0.000 1.886 208 C HN 0.466 nan 8.230 nan 0.000 0.520 209 A N 0.424 123.283 122.820 0.066 0.000 2.066 209 A HA 0.037 4.357 4.320 0.000 0.000 0.218 209 A C 1.988 179.594 177.584 0.038 0.000 1.157 209 A CA 1.875 53.934 52.037 0.036 0.000 0.670 209 A CB -0.287 18.726 19.000 0.021 0.000 0.804 209 A HN 0.662 nan 8.150 nan 0.000 0.453 210 V N -3.316 116.637 119.914 0.066 0.000 3.605 210 V HA 0.359 4.479 4.120 0.000 0.000 0.284 210 V C 0.028 176.262 176.094 0.233 0.000 1.386 210 V CA 0.538 62.915 62.300 0.128 0.000 1.053 210 V CB 0.181 32.075 31.823 0.117 0.000 0.857 210 V HN 0.303 nan 8.190 nan 0.000 0.436 211 E N 1.655 121.976 120.200 0.202 0.000 2.218 211 E HA 0.283 4.633 4.350 0.000 0.000 0.263 211 E C 1.073 177.744 176.600 0.118 0.000 0.879 211 E CA 0.008 56.553 56.400 0.241 0.000 0.762 211 E CB 1.830 31.723 29.700 0.323 0.000 1.166 211 E HN 0.546 nan 8.360 nan 0.000 0.415 212 E N 3.495 123.731 120.200 0.060 0.000 2.118 212 E HA -0.218 4.133 4.350 0.000 0.000 0.195 212 E C 0.293 176.879 176.600 -0.024 0.000 0.992 212 E CA 0.690 57.096 56.400 0.011 0.000 0.804 212 E CB -0.094 29.599 29.700 -0.012 0.000 0.741 212 E HN 0.282 nan 8.360 nan 0.000 0.458 213 N N 1.969 120.641 118.700 -0.047 0.000 2.406 213 N HA 0.059 4.799 4.740 0.000 0.000 0.251 213 N C -1.682 173.734 175.510 -0.157 0.000 1.069 213 N CA -2.168 50.749 53.050 -0.221 0.000 0.947 213 N CB 1.432 39.552 38.487 -0.611 0.000 1.111 213 N HN -0.034 nan 8.380 nan 0.000 0.497 214 P HA -0.159 nan 4.420 nan 0.000 0.221 214 P C 1.496 178.750 177.300 -0.076 0.000 1.145 214 P CA 0.492 63.556 63.100 -0.060 0.000 0.795 214 P CB 0.545 32.217 31.700 -0.047 0.000 0.775 215 L N -0.827 120.289 121.223 -0.179 0.000 2.027 215 L HA -0.021 4.319 4.340 0.000 0.000 0.206 215 L C 2.572 179.428 176.870 -0.023 0.000 1.074 215 L CA 1.649 56.409 54.840 -0.134 0.000 0.745 215 L CB -1.412 40.527 42.059 -0.201 0.000 0.898 215 L HN -0.189 nan 8.230 nan 0.000 0.433 216 F N -0.521 119.342 119.950 -0.145 0.000 2.146 216 F HA -0.152 4.375 4.527 0.000 0.000 0.298 216 F C 2.515 178.263 175.800 -0.086 0.000 1.096 216 F CA 0.339 58.233 58.000 -0.176 0.000 1.275 216 F CB -0.628 38.292 39.000 -0.133 0.000 1.008 216 F HN 0.249 nan 8.300 nan 0.000 0.480 217 A N 0.672 123.600 122.820 0.180 0.000 1.883 217 A HA -0.188 4.132 4.320 0.000 0.000 0.217 217 A C 2.373 179.983 177.584 0.044 0.000 1.186 217 A CA 1.935 54.080 52.037 0.181 0.000 0.624 217 A CB -1.213 17.887 19.000 0.167 0.000 0.822 217 A HN 0.335 nan 8.150 nan 0.000 0.444 218 A N -0.365 122.449 122.820 -0.010 0.000 1.933 218 A HA -0.056 4.264 4.320 0.000 0.000 0.218 218 A C 2.139 179.640 177.584 -0.139 0.000 1.175 218 A CA 1.491 53.479 52.037 -0.081 0.000 0.628 218 A CB -0.586 18.382 19.000 -0.054 0.000 0.814 218 A HN 0.507 nan 8.150 nan 0.000 0.444 219 I N -0.355 120.145 120.570 -0.116 0.000 2.226 219 I HA -0.274 3.896 4.170 0.000 0.000 0.245 219 I C 2.966 178.971 176.117 -0.187 0.000 1.100 219 I CA 1.045 62.252 61.300 -0.155 0.000 1.374 219 I CB -0.304 37.559 38.000 -0.228 0.000 1.057 219 I HN 0.366 nan 8.210 nan 0.000 0.413 220 A N 0.660 123.366 122.820 -0.190 0.000 1.933 220 A HA -0.145 4.175 4.320 0.000 0.000 0.218 220 A C 2.523 179.691 177.584 -0.694 0.000 1.175 220 A CA 1.797 53.689 52.037 -0.243 0.000 0.628 220 A CB -0.758 18.258 19.000 0.026 0.000 0.814 220 A HN 0.433 nan 8.150 nan 0.000 0.444 221 A N 0.076 122.270 122.820 -1.043 0.000 1.858 221 A HA -0.074 4.246 4.320 0.000 0.000 0.216 221 A C 2.116 179.400 177.584 -0.501 0.000 1.190 221 A CA 1.536 52.797 52.037 -1.292 0.000 0.617 221 A CB -0.650 17.873 19.000 -0.795 0.000 0.827 221 A HN 0.476 nan 8.150 nan 0.000 0.443 222 I N -0.053 120.342 120.570 -0.292 0.000 2.286 222 I HA -0.234 3.936 4.170 0.000 0.000 0.248 222 I C 2.670 178.772 176.117 -0.025 0.000 1.115 222 I CA 1.433 62.668 61.300 -0.108 0.000 1.392 222 I CB -0.253 37.697 38.000 -0.085 0.000 1.065 222 I HN 0.237 nan 8.210 nan 0.000 0.418 223 S N 0.214 115.868 115.700 -0.077 0.000 2.355 223 S HA -0.150 4.321 4.470 0.000 0.000 0.222 223 S C 2.220 176.832 174.600 0.020 0.000 1.031 223 S CA 1.632 59.826 58.200 -0.010 0.000 0.993 223 S CB -0.204 62.982 63.200 -0.023 0.000 0.859 223 S HN 0.373 nan 8.310 nan 0.000 0.453 224 S N 0.559 116.240 115.700 -0.032 0.000 2.359 224 S HA -0.127 4.343 4.470 0.000 0.000 0.224 224 S C 1.662 176.317 174.600 0.092 0.000 1.035 224 S CA 1.346 59.575 58.200 0.047 0.000 1.018 224 S CB -0.535 62.718 63.200 0.087 0.000 0.876 224 S HN 0.586 nan 8.310 nan 0.000 0.448 225 Y N 2.339 122.607 120.300 -0.054 0.000 2.165 225 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 225 Y C 2.433 178.341 175.900 0.013 0.000 1.155 225 Y CA 1.321 59.411 58.100 -0.017 0.000 1.164 225 Y CB -0.954 37.484 38.460 -0.037 0.000 0.978 225 Y HN 0.237 nan 8.280 nan 0.000 0.513 226 G N -0.963 107.909 108.800 0.121 0.000 2.402 226 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 226 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 226 G C 1.727 176.632 174.900 0.010 0.000 1.162 226 G CA 1.208 46.345 45.100 0.062 0.000 0.777 226 G HN 0.351 nan 8.290 nan 0.000 0.539 227 V N 1.584 121.514 119.914 0.027 0.000 2.343 227 V HA -0.142 3.978 4.120 0.000 0.000 0.247 227 V C 3.333 179.383 176.094 -0.074 0.000 1.051 227 V CA 2.010 64.312 62.300 0.005 0.000 1.036 227 V CB -0.840 31.032 31.823 0.082 0.000 0.654 227 V HN 0.470 nan 8.190 nan 0.000 0.451 228 A N 0.020 122.793 122.820 -0.078 0.000 1.908 228 A HA -0.154 4.166 4.320 0.000 0.000 0.218 228 A C 2.431 179.914 177.584 -0.168 0.000 1.181 228 A CA 2.183 54.144 52.037 -0.128 0.000 0.627 228 A CB -0.803 18.111 19.000 -0.144 0.000 0.818 228 A HN 0.583 nan 8.150 nan 0.000 0.445 229 A N -0.686 122.025 122.820 -0.182 0.000 1.902 229 A HA -0.219 4.101 4.320 0.000 0.000 0.217 229 A C 2.122 179.728 177.584 0.037 0.000 1.181 229 A CA 1.700 53.704 52.037 -0.056 0.000 0.623 229 A CB -0.566 18.430 19.000 -0.006 0.000 0.818 229 A HN 0.675 nan 8.150 nan 0.000 0.443 230 Q N -0.416 119.358 119.800 -0.043 0.000 2.079 230 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 230 Q C 2.059 177.942 176.000 -0.195 0.000 0.974 230 Q CA 1.396 57.134 55.803 -0.108 0.000 0.840 230 Q CB -0.333 28.307 28.738 -0.164 0.000 0.898 230 Q HN 0.670 nan 8.270 nan 0.000 0.430 231 L N 0.155 121.249 121.223 -0.215 0.000 2.083 231 L HA -0.159 4.181 4.340 0.000 0.000 0.209 231 L C 2.480 179.268 176.870 -0.135 0.000 1.083 231 L CA 0.853 55.568 54.840 -0.208 0.000 0.752 231 L CB -0.560 41.391 42.059 -0.182 0.000 0.899 231 L HN 0.223 nan 8.230 nan 0.000 0.433 232 A N 0.074 122.831 122.820 -0.105 0.000 1.898 232 A HA -0.106 4.214 4.320 0.000 0.000 0.216 232 A C 2.549 180.159 177.584 0.044 0.000 1.181 232 A CA 1.525 53.513 52.037 -0.081 0.000 0.620 232 A CB -0.621 18.240 19.000 -0.233 0.000 0.819 232 A HN 0.372 nan 8.150 nan 0.000 0.442 233 A N -0.891 121.964 122.820 0.058 0.000 1.933 233 A HA -0.189 4.132 4.320 0.000 0.000 0.218 233 A C 2.104 179.572 177.584 -0.194 0.000 1.175 233 A CA 1.608 53.529 52.037 -0.193 0.000 0.628 233 A CB -0.496 17.960 19.000 -0.906 0.000 0.814 233 A HN 0.522 nan 8.150 nan 0.000 0.444 234 Q N -0.672 119.028 119.800 -0.166 0.000 2.077 234 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 234 Q C 2.131 178.084 176.000 -0.077 0.000 0.989 234 Q CA 2.089 57.816 55.803 -0.126 0.000 0.853 234 Q CB -0.387 28.267 28.738 -0.141 0.000 0.907 234 Q HN 0.914 nan 8.270 nan 0.000 0.418 235 Q N 0.190 119.953 119.800 -0.062 0.000 2.331 235 Q HA -0.061 4.280 4.340 0.000 0.000 0.203 235 Q C 0.485 176.475 176.000 -0.017 0.000 0.944 235 Q CA 1.348 57.129 55.803 -0.037 0.000 0.892 235 Q CB 0.522 29.237 28.738 -0.039 0.000 0.983 235 Q HN 0.400 nan 8.270 nan 0.000 0.482 236 T N -4.316 110.239 114.554 0.001 0.000 3.516 236 T HA 0.513 4.864 4.350 0.000 0.000 0.300 236 T C 0.796 175.509 174.700 0.021 0.000 0.995 236 T CA 0.126 62.245 62.100 0.031 0.000 0.982 236 T CB 0.926 69.841 68.868 0.078 0.000 1.199 236 T HN 0.177 nan 8.240 nan 0.000 0.481 237 A N 1.428 124.224 122.820 -0.041 0.000 2.014 237 A HA 0.053 4.373 4.320 0.000 0.000 0.218 237 A C 1.966 179.531 177.584 -0.031 0.000 1.163 237 A CA 1.574 53.563 52.037 -0.080 0.000 0.652 237 A CB -0.463 18.475 19.000 -0.103 0.000 0.808 237 A HN 0.566 nan 8.150 nan 0.000 0.449 238 D N -1.121 119.270 120.400 -0.015 0.000 2.366 238 D HA 0.046 4.686 4.640 0.000 0.000 0.205 238 D C 1.793 178.093 176.300 0.000 0.000 1.022 238 D CA 0.687 54.684 54.000 -0.006 0.000 0.868 238 D CB 0.008 40.805 40.800 -0.005 0.000 0.953 238 D HN 0.368 nan 8.370 nan 0.000 0.514 239 K N -0.335 120.070 120.400 0.007 0.000 2.062 239 K HA 0.286 4.606 4.320 0.000 0.000 0.205 239 K C 0.990 177.600 176.600 0.018 0.000 1.051 239 K CA 0.857 57.152 56.287 0.013 0.000 0.941 239 K CB 0.131 32.643 32.500 0.020 0.000 0.719 239 K HN 0.194 nan 8.250 nan 0.000 0.440 240 G N -0.431 108.385 108.800 0.026 0.000 2.347 240 G HA2 -0.095 3.865 3.960 0.000 0.000 0.477 240 G HA3 -0.095 3.865 3.960 0.000 0.000 0.477 240 G C -2.600 172.339 174.900 0.064 0.000 1.349 240 G CA -0.627 44.489 45.100 0.027 0.000 1.000 240 G HN -0.174 nan 8.290 nan 0.000 0.605 241 P HA -0.023 nan 4.420 nan 0.000 0.222 241 P C 1.806 179.177 177.300 0.119 0.000 1.147 241 P CA 1.946 65.109 63.100 0.105 0.000 0.790 241 P CB -0.113 31.614 31.700 0.045 0.000 0.780 242 G N 0.361 109.199 108.800 0.064 0.000 2.414 242 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 242 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 242 G C 1.778 176.706 174.900 0.047 0.000 1.188 242 G CA 0.778 45.901 45.100 0.038 0.000 0.783 242 G HN 0.223 nan 8.290 nan 0.000 0.537 243 S N 0.320 116.055 115.700 0.058 0.000 2.382 243 S HA -0.076 4.394 4.470 0.000 0.000 0.228 243 S C 1.880 176.515 174.600 0.059 0.000 1.027 243 S CA 0.994 59.221 58.200 0.046 0.000 0.991 243 S CB -0.347 62.878 63.200 0.043 0.000 0.823 243 S HN 0.389 nan 8.310 nan 0.000 0.469 244 F N 2.627 122.560 119.950 -0.027 0.000 2.134 244 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 244 F C 2.533 178.331 175.800 -0.002 0.000 1.097 244 F CA 1.861 59.841 58.000 -0.034 0.000 1.264 244 F CB -0.664 38.311 39.000 -0.040 0.000 1.001 244 F HN 0.193 nan 8.300 nan 0.000 0.479 245 Q N 0.335 120.102 119.800 -0.055 0.000 2.077 245 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 245 Q C 2.145 178.110 176.000 -0.058 0.000 0.989 245 Q CA 2.310 58.056 55.803 -0.096 0.000 0.853 245 Q CB -0.267 28.435 28.738 -0.060 0.000 0.907 245 Q HN 0.432 nan 8.270 nan 0.000 0.418 246 I N 0.957 121.502 120.570 -0.042 0.000 2.315 246 I HA -0.183 3.987 4.170 0.000 0.000 0.248 246 I C 2.231 178.294 176.117 -0.091 0.000 1.117 246 I CA 1.244 62.529 61.300 -0.024 0.000 1.404 246 I CB -1.209 36.784 38.000 -0.011 0.000 1.071 246 I HN 0.283 nan 8.210 nan 0.000 0.419 247 E N 0.980 121.086 120.200 -0.157 0.000 2.150 247 E HA -0.187 4.163 4.350 0.000 0.000 0.193 247 E C 2.000 178.432 176.600 -0.280 0.000 0.985 247 E CA 0.631 56.919 56.400 -0.186 0.000 0.814 247 E CB -0.316 29.290 29.700 -0.158 0.000 0.752 247 E HN 0.295 nan 8.360 nan 0.000 0.466 248 L N -0.009 120.946 121.223 -0.448 0.000 2.046 248 L HA -0.096 4.244 4.340 0.000 0.000 0.208 248 L C 1.957 178.685 176.870 -0.236 0.000 1.077 248 L CA 1.585 56.159 54.840 -0.444 0.000 0.747 248 L CB -0.470 41.277 42.059 -0.520 0.000 0.896 248 L HN 0.206 nan 8.230 nan 0.000 0.432 249 L N -0.471 120.660 121.223 -0.153 0.000 2.046 249 L HA -0.217 4.123 4.340 0.000 0.000 0.208 249 L C 2.382 179.190 176.870 -0.103 0.000 1.077 249 L CA 1.193 55.959 54.840 -0.124 0.000 0.747 249 L CB -0.882 41.133 42.059 -0.073 0.000 0.896 249 L HN 0.364 nan 8.230 nan 0.000 0.432 250 N N 0.176 118.818 118.700 -0.098 0.000 2.043 250 N HA -0.168 4.572 4.740 0.000 0.000 0.193 250 N C 1.763 177.225 175.510 -0.080 0.000 1.037 250 N CA 1.195 54.198 53.050 -0.077 0.000 0.851 250 N CB -0.228 38.216 38.487 -0.072 0.000 1.027 250 N HN 0.178 nan 8.380 nan 0.000 0.422 251 K N 1.007 121.342 120.400 -0.108 0.000 2.211 251 K HA 0.035 4.355 4.320 0.000 0.000 0.203 251 K C 2.071 178.624 176.600 -0.078 0.000 1.050 251 K CA 0.288 56.516 56.287 -0.098 0.000 0.945 251 K CB -0.460 31.961 32.500 -0.132 0.000 0.732 251 K HN 0.291 nan 8.250 nan 0.000 0.451 252 L N 1.319 122.490 121.223 -0.086 0.000 2.275 252 L HA -0.149 4.191 4.340 0.000 0.000 0.215 252 L C 2.375 179.233 176.870 -0.020 0.000 1.119 252 L CA 1.293 56.109 54.840 -0.041 0.000 0.790 252 L CB -0.413 41.623 42.059 -0.038 0.000 0.919 252 L HN 0.210 nan 8.230 nan 0.000 0.443 253 S N -2.044 113.634 115.700 -0.035 0.000 2.439 253 S HA -0.095 4.375 4.470 0.000 0.000 0.224 253 S C 1.885 176.473 174.600 -0.020 0.000 1.029 253 S CA 0.757 58.941 58.200 -0.026 0.000 0.946 253 S CB -0.392 62.789 63.200 -0.032 0.000 0.797 253 S HN 0.474 nan 8.310 nan 0.000 0.504 254 T N -0.387 114.153 114.554 -0.024 0.000 3.065 254 T HA 0.281 4.631 4.350 0.000 0.000 0.252 254 T C 0.622 175.318 174.700 -0.006 0.000 1.099 254 T CA 0.134 62.224 62.100 -0.017 0.000 1.063 254 T CB -0.534 68.321 68.868 -0.022 0.000 0.948 254 T HN 0.268 nan 8.240 nan 0.000 0.506 255 V N 4.122 124.034 119.914 -0.004 0.000 2.673 255 V HA 0.434 4.554 4.120 0.000 0.000 0.303 255 V C 0.502 176.616 176.094 0.032 0.000 1.046 255 V CA 0.475 62.784 62.300 0.015 0.000 1.126 255 V CB 0.639 32.473 31.823 0.019 0.000 0.934 255 V HN 0.798 nan 8.190 nan 0.000 0.487 256 T N 1.791 116.374 114.554 0.048 0.000 2.949 256 T HA 0.398 4.748 4.350 0.000 0.000 0.287 256 T C 0.876 175.612 174.700 0.060 0.000 1.034 256 T CA 0.117 62.244 62.100 0.046 0.000 1.018 256 T CB 1.456 70.349 68.868 0.042 0.000 1.135 256 T HN 0.786 nan 8.240 nan 0.000 0.532 257 E N -0.004 120.222 120.200 0.044 0.000 2.118 257 E HA -0.244 4.106 4.350 0.000 0.000 0.195 257 E C 1.781 178.412 176.600 0.053 0.000 0.992 257 E CA 1.333 57.760 56.400 0.044 0.000 0.804 257 E CB -0.096 29.617 29.700 0.021 0.000 0.741 257 E HN 0.626 nan 8.360 nan 0.000 0.458 258 Q N 0.822 120.653 119.800 0.051 0.000 2.119 258 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 258 Q C 1.697 177.752 176.000 0.092 0.000 0.972 258 Q CA 1.577 57.411 55.803 0.052 0.000 0.847 258 Q CB -0.068 28.697 28.738 0.044 0.000 0.903 258 Q HN 0.366 nan 8.270 nan 0.000 0.433 259 D N -0.550 119.936 120.400 0.143 0.000 2.117 259 D HA -0.101 4.539 4.640 0.000 0.000 0.198 259 D C 1.847 178.321 176.300 0.289 0.000 0.982 259 D CA 0.999 55.166 54.000 0.278 0.000 0.828 259 D CB -0.025 40.907 40.800 0.219 0.000 0.967 259 D HN 0.089 nan 8.370 nan 0.000 0.464 260 V N 1.090 121.106 119.914 0.170 0.000 2.427 260 V HA -0.237 3.883 4.120 0.000 0.000 0.248 260 V C 2.482 178.637 176.094 0.102 0.000 1.051 260 V CA 1.494 63.880 62.300 0.144 0.000 1.048 260 V CB -0.530 31.356 31.823 0.106 0.000 0.666 260 V HN 0.167 nan 8.190 nan 0.000 0.456 261 Q N -0.234 119.603 119.800 0.063 0.000 2.084 261 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 261 Q C 2.355 178.332 176.000 -0.038 0.000 0.978 261 Q CA 2.005 57.817 55.803 0.015 0.000 0.844 261 Q CB -0.145 28.595 28.738 0.004 0.000 0.898 261 Q HN 0.742 nan 8.270 nan 0.000 0.426 262 E N -0.686 119.465 120.200 -0.082 0.000 2.158 262 E HA -0.148 4.202 4.350 0.000 0.000 0.191 262 E C 0.969 177.273 176.600 -0.495 0.000 0.982 262 E CA 0.773 56.973 56.400 -0.332 0.000 0.823 262 E CB 0.164 29.583 29.700 -0.470 0.000 0.766 262 E HN 0.403 nan 8.360 nan 0.000 0.468 263 W N 0.406 121.719 121.300 0.022 0.000 2.993 263 W HA 0.440 5.100 4.660 0.000 0.000 0.290 263 W C 0.523 177.062 176.519 0.034 0.000 1.203 263 W CA -0.148 57.213 57.345 0.027 0.000 1.582 263 W CB 0.286 29.763 29.460 0.028 0.000 1.033 263 W HN -0.066 nan 8.180 nan 0.000 0.594 264 A N 1.191 124.135 122.820 0.207 0.000 2.524 264 A HA 0.402 4.722 4.320 0.000 0.000 0.250 264 A C 0.096 177.752 177.584 0.119 0.000 1.078 264 A CA 0.643 52.767 52.037 0.145 0.000 0.761 264 A CB -0.064 18.991 19.000 0.091 0.000 1.012 264 A HN 0.041 nan 8.150 nan 0.000 0.500 265 T N 4.022 118.661 114.554 0.142 0.000 2.893 265 T HA 0.519 4.869 4.350 0.000 0.000 0.324 265 T C -0.360 174.454 174.700 0.190 0.000 1.082 265 T CA 0.166 62.354 62.100 0.146 0.000 0.983 265 T CB -0.203 68.765 68.868 0.165 0.000 1.005 265 T HN 0.454 nan 8.240 nan 0.000 0.475 266 I N 3.013 123.676 120.570 0.154 0.000 2.436 266 I HA 0.408 4.578 4.170 0.000 0.000 0.289 266 I C -0.214 176.037 176.117 0.224 0.000 1.010 266 I CA -0.797 60.617 61.300 0.190 0.000 1.098 266 I CB 1.727 39.793 38.000 0.109 0.000 1.266 266 I HN 0.337 nan 8.210 nan 0.000 0.434 267 E N 5.331 125.703 120.200 0.287 0.000 2.224 267 E HA 0.362 4.712 4.350 0.000 0.000 0.265 267 E C -0.844 175.834 176.600 0.129 0.000 0.878 267 E CA -1.122 55.395 56.400 0.194 0.000 0.759 267 E CB 2.712 32.505 29.700 0.155 0.000 1.164 267 E HN 0.340 nan 8.360 nan 0.000 0.414 268 R N 1.581 122.052 120.500 -0.048 0.000 2.389 268 R HA 0.220 4.560 4.340 0.000 0.000 0.295 268 R C -0.879 175.287 176.300 -0.223 0.000 1.075 268 R CA -0.169 55.674 56.100 -0.428 0.000 1.005 268 R CB 0.466 30.548 30.300 -0.363 0.000 0.987 268 R HN 0.232 nan 8.270 nan 0.000 0.452 269 V N 4.904 124.675 119.914 -0.238 0.000 2.407 269 V HA 0.236 4.356 4.120 0.000 0.000 0.278 269 V C -0.039 175.993 176.094 -0.104 0.000 1.037 269 V CA -0.588 61.650 62.300 -0.103 0.000 0.900 269 V CB 1.648 33.442 31.823 -0.048 0.000 0.983 269 V HN 0.881 nan 8.190 nan 0.000 0.459 270 T N 5.176 119.689 114.554 -0.068 0.000 2.799 270 T HA 0.298 4.648 4.350 0.000 0.000 0.296 270 T C -0.079 174.594 174.700 -0.045 0.000 0.947 270 T CA 0.030 62.096 62.100 -0.056 0.000 1.141 270 T CB 0.569 69.413 68.868 -0.038 0.000 0.891 270 T HN 0.394 nan 8.240 nan 0.000 0.533 271 V N 4.631 124.516 119.914 -0.049 0.000 2.376 271 V HA 0.663 4.783 4.120 0.000 0.000 0.287 271 V C 0.022 176.091 176.094 -0.043 0.000 1.015 271 V CA -0.580 61.693 62.300 -0.045 0.000 0.834 271 V CB 1.024 32.814 31.823 -0.055 0.000 1.001 271 V HN 1.117 nan 8.190 nan 0.000 0.428 272 S N 0.000 115.680 115.700 -0.033 0.000 2.498 272 S HA 0.000 4.470 4.470 0.000 0.000 0.327 272 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 272 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517