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 3gjx_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMEELSQAL ASSFSVSQDL NSTAAPHPRL SQXXXKYSSL EQSERRRRLL DATA SEQUENCE ELQKSKRLDY VNHARRLAED DWTXXXXXXX XXXXXXXXXX XXXKKLPKHY DATA SEQUENCE ANQLMLSEWL IDVPSDLGQE WIVVVCPVGK RALIVASRGS TSAYTKSGYC DATA SEQUENCE VNRFSSLLPG GNRXXXXAKD YTILDCIYNE VNQTYYVLDV MCWRGHPFYD DATA SEQUENCE CQTDFRFYWM HSKLPEEEGL GEKTKLNPFK FVGLKNFPCT PESLCDVLSM DATA SEQUENCE DFPFEVDGLL FYHKQTHYSP GSTPLVGWLR PYMVSDVLGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE HSPDHPGCLM EN 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 0 S N -0.384 115.315 115.700 -0.003 0.000 2.428 0 S HA -0.010 4.460 4.470 0.001 0.000 0.230 0 S C 2.220 176.818 174.600 -0.004 0.000 1.014 0 S CA 1.688 59.886 58.200 -0.005 0.000 0.957 0 S CB -0.155 63.042 63.200 -0.006 0.000 0.784 0 S HN 0.263 nan 8.310 nan 0.000 0.499 1 M N 1.741 121.340 119.600 -0.002 0.000 2.123 1 M HA 0.119 4.599 4.480 0.001 0.000 0.263 1 M C 2.448 178.749 176.300 0.002 0.000 1.069 1 M CA 1.358 56.657 55.300 -0.000 0.000 1.133 1 M CB -1.350 31.251 32.600 0.002 0.000 1.356 1 M HN 0.425 nan 8.290 nan 0.000 0.415 2 E N 0.476 120.678 120.200 0.003 0.000 2.106 2 E HA -0.188 4.162 4.350 0.001 0.000 0.192 2 E C 1.652 178.256 176.600 0.007 0.000 0.984 2 E CA 1.061 57.465 56.400 0.007 0.000 0.806 2 E CB 0.156 29.860 29.700 0.006 0.000 0.750 2 E HN 0.379 nan 8.360 nan 0.000 0.458 3 E N 0.809 121.011 120.200 0.003 0.000 2.077 3 E HA -0.182 4.169 4.350 0.001 0.000 0.193 3 E C 2.226 178.826 176.600 0.001 0.000 0.989 3 E CA 0.475 56.876 56.400 0.002 0.000 0.800 3 E CB -0.536 29.162 29.700 -0.002 0.000 0.746 3 E HN 0.222 nan 8.360 nan 0.000 0.452 4 L N 1.114 122.334 121.223 -0.004 0.000 1.994 4 L HA -0.142 4.199 4.340 0.001 0.000 0.208 4 L C 2.506 179.374 176.870 -0.002 0.000 1.071 4 L CA 2.046 56.879 54.840 -0.011 0.000 0.745 4 L CB -0.966 41.084 42.059 -0.015 0.000 0.892 4 L HN 0.050 nan 8.230 nan 0.000 0.431 5 S N -1.342 114.363 115.700 0.008 0.000 2.370 5 S HA -0.227 4.243 4.470 0.001 0.000 0.226 5 S C 1.937 176.557 174.600 0.033 0.000 1.033 5 S CA 1.407 59.619 58.200 0.021 0.000 1.011 5 S CB -0.276 62.937 63.200 0.021 0.000 0.852 5 S HN 0.606 nan 8.310 nan 0.000 0.457 6 Q N 0.354 120.171 119.800 0.028 0.000 2.297 6 Q HA 0.175 4.515 4.340 0.001 0.000 0.204 6 Q C 2.365 178.396 176.000 0.050 0.000 0.962 6 Q CA 1.137 56.963 55.803 0.039 0.000 0.879 6 Q CB -0.663 28.093 28.738 0.030 0.000 0.947 6 Q HN 0.679 nan 8.270 nan 0.000 0.462 7 A N 0.689 123.530 122.820 0.035 0.000 1.898 7 A HA -0.070 4.250 4.320 0.001 0.000 0.214 7 A C 2.142 179.758 177.584 0.054 0.000 1.183 7 A CA 0.705 52.765 52.037 0.038 0.000 0.622 7 A CB -0.643 18.358 19.000 0.002 0.000 0.824 7 A HN 0.323 nan 8.150 nan 0.000 0.444 8 L N -0.480 120.762 121.223 0.031 0.000 2.046 8 L HA -0.151 4.189 4.340 0.001 0.000 0.208 8 L C 2.820 179.810 176.870 0.199 0.000 1.077 8 L CA 1.580 56.461 54.840 0.068 0.000 0.747 8 L CB -0.302 41.779 42.059 0.036 0.000 0.896 8 L HN 0.386 nan 8.230 nan 0.000 0.432 9 A N -1.555 121.347 122.820 0.137 0.000 1.873 9 A HA -0.160 4.160 4.320 0.001 0.000 0.215 9 A C 2.241 179.907 177.584 0.135 0.000 1.186 9 A CA 2.085 54.200 52.037 0.129 0.000 0.616 9 A CB -0.536 18.517 19.000 0.089 0.000 0.823 9 A HN 0.482 nan 8.150 nan 0.000 0.442 10 S N -0.904 114.877 115.700 0.135 0.000 2.524 10 S HA 0.210 4.680 4.470 0.001 0.000 0.215 10 S C 0.340 175.064 174.600 0.206 0.000 0.986 10 S CA 0.324 58.611 58.200 0.146 0.000 0.911 10 S CB 0.443 63.721 63.200 0.131 0.000 0.805 10 S HN 0.366 nan 8.310 nan 0.000 0.501 11 S N 1.568 117.403 115.700 0.225 0.000 2.472 11 S HA 0.442 4.913 4.470 0.001 0.000 0.191 11 S C -1.191 173.588 174.600 0.298 0.000 1.244 11 S CA -0.416 57.954 58.200 0.284 0.000 1.227 11 S CB 0.258 63.628 63.200 0.284 0.000 1.381 11 S HN 0.325 nan 8.310 nan 0.000 0.394 12 F N 2.449 122.427 119.950 0.047 0.000 3.051 12 F HA 0.670 5.198 4.527 0.001 0.000 0.363 12 F C -0.826 174.976 175.800 0.004 0.000 1.257 12 F CA -0.651 57.366 58.000 0.028 0.000 1.126 12 F CB 1.108 40.127 39.000 0.032 0.000 1.476 12 F HN 0.188 nan 8.300 nan 0.000 0.576 13 S N 4.041 119.732 115.700 -0.015 0.000 2.542 13 S HA 0.602 5.072 4.470 0.001 0.000 0.276 13 S C -0.646 173.895 174.600 -0.098 0.000 1.148 13 S CA -0.397 57.719 58.200 -0.141 0.000 0.886 13 S CB 1.543 64.684 63.200 -0.099 0.000 1.109 13 S HN 0.270 nan 8.310 nan 0.000 0.458 14 V N 3.677 123.515 119.914 -0.126 0.000 2.685 14 V HA 0.061 4.181 4.120 0.001 0.000 0.244 14 V C 2.278 178.341 176.094 -0.053 0.000 1.054 14 V CA 1.771 64.028 62.300 -0.071 0.000 1.076 14 V CB 0.049 31.825 31.823 -0.077 0.000 0.725 14 V HN 0.966 nan 8.190 nan 0.000 0.467 15 S N -1.502 114.159 115.700 -0.065 0.000 2.497 15 S HA 0.036 4.506 4.470 0.001 0.000 0.218 15 S C 0.977 175.542 174.600 -0.058 0.000 1.023 15 S CA 0.025 58.193 58.200 -0.053 0.000 0.913 15 S CB -0.000 63.168 63.200 -0.052 0.000 0.800 15 S HN 0.529 nan 8.310 nan 0.000 0.505 16 Q N 1.548 121.302 119.800 -0.076 0.000 2.453 16 Q HA -0.185 4.156 4.340 0.001 0.000 0.294 16 Q C -1.436 174.510 176.000 -0.090 0.000 1.295 16 Q CA 0.899 56.641 55.803 -0.101 0.000 0.853 16 Q CB -1.798 26.884 28.738 -0.093 0.000 1.193 16 Q HN 0.936 nan 8.270 nan 0.000 0.461 17 D N -1.097 119.261 120.400 -0.070 0.000 2.268 17 D HA 0.566 5.207 4.640 0.001 0.000 0.249 17 D C 0.108 176.383 176.300 -0.041 0.000 1.008 17 D CA -0.785 53.184 54.000 -0.051 0.000 0.939 17 D CB 0.835 41.612 40.800 -0.039 0.000 1.170 17 D HN 0.109 nan 8.370 nan 0.000 0.468 18 L N 0.861 122.071 121.223 -0.023 0.000 2.380 18 L HA 0.242 4.583 4.340 0.001 0.000 0.273 18 L C 0.277 177.168 176.870 0.034 0.000 1.138 18 L CA -0.603 54.237 54.840 -0.000 0.000 0.832 18 L CB -0.198 41.867 42.059 0.009 0.000 1.124 18 L HN 0.573 nan 8.230 nan 0.000 0.454 19 N N 0.477 119.215 118.700 0.064 0.000 2.727 19 N HA -0.202 4.539 4.740 0.001 0.000 0.249 19 N C -0.077 175.546 175.510 0.187 0.000 1.048 19 N CA 0.533 53.668 53.050 0.141 0.000 0.714 19 N CB -0.637 37.927 38.487 0.128 0.000 0.959 19 N HN 0.655 nan 8.380 nan 0.000 0.544 20 S N -0.210 115.563 115.700 0.122 0.000 2.562 20 S HA 0.157 4.628 4.470 0.001 0.000 0.281 20 S C 1.672 176.334 174.600 0.104 0.000 1.333 20 S CA 0.269 58.502 58.200 0.054 0.000 1.052 20 S CB 0.753 63.961 63.200 0.014 0.000 0.884 20 S HN 0.361 nan 8.310 nan 0.000 0.506 21 T N 2.404 116.877 114.554 -0.136 0.000 3.148 21 T HA 0.177 4.527 4.350 0.001 0.000 0.253 21 T C 1.661 176.333 174.700 -0.046 0.000 1.134 21 T CA 0.481 62.408 62.100 -0.289 0.000 1.051 21 T CB -0.270 68.128 68.868 -0.783 0.000 0.959 21 T HN 0.663 nan 8.240 nan 0.000 0.525 22 A N 1.182 123.993 122.820 -0.016 0.000 2.015 22 A HA 0.581 4.902 4.320 0.001 0.000 0.219 22 A C 1.498 179.136 177.584 0.091 0.000 1.163 22 A CA 0.780 52.821 52.037 0.008 0.000 0.646 22 A CB -0.650 18.337 19.000 -0.021 0.000 0.806 22 A HN 0.826 nan 8.150 nan 0.000 0.448 23 A N -0.771 122.153 122.820 0.174 0.000 2.322 23 A HA 0.708 5.029 4.320 0.001 0.000 0.327 23 A C -2.843 174.956 177.584 0.357 0.000 1.134 23 A CA -1.991 50.166 52.037 0.200 0.000 0.831 23 A CB 0.470 19.551 19.000 0.136 0.000 1.288 23 A HN 0.108 nan 8.150 nan 0.000 0.472 24 P HA 0.071 nan 4.420 nan 0.000 0.271 24 P C -0.403 176.836 177.300 -0.101 0.000 1.233 24 P CA -0.040 63.169 63.100 0.181 0.000 0.789 24 P CB 0.201 31.958 31.700 0.095 0.000 0.951 25 H N 3.063 121.681 119.070 -0.754 0.000 3.125 25 H HA -0.032 4.524 4.556 0.001 0.000 0.310 25 H C -1.472 173.571 175.328 -0.476 0.000 0.980 25 H CA -1.002 54.331 56.048 -1.192 0.000 1.422 25 H CB 0.144 29.185 29.762 -1.202 0.000 1.432 25 H HN 0.219 nan 8.280 nan 0.000 0.577 26 P HA -0.088 nan 4.420 nan 0.000 0.226 26 P C 1.489 178.835 177.300 0.076 0.000 1.146 26 P CA 0.931 64.036 63.100 0.009 0.000 0.773 26 P CB -0.005 31.690 31.700 -0.009 0.000 0.772 27 R N 0.095 120.701 120.500 0.177 0.000 2.189 27 R HA -0.004 4.336 4.340 0.001 0.000 0.223 27 R C 0.845 177.112 176.300 -0.054 0.000 1.092 27 R CA 0.782 56.873 56.100 -0.015 0.000 0.989 27 R CB -0.473 29.682 30.300 -0.242 0.000 0.876 27 R HN 0.227 nan 8.270 nan 0.000 0.457 28 L N 0.216 121.409 121.223 -0.051 0.000 3.036 28 L HA 0.235 4.575 4.340 0.001 0.000 0.237 28 L C 0.166 177.030 176.870 -0.009 0.000 1.319 28 L CA -0.162 54.654 54.840 -0.040 0.000 1.112 28 L CB 1.033 43.062 42.059 -0.049 0.000 1.480 28 L HN -0.077 nan 8.230 nan 0.000 0.506 29 S N -0.281 115.421 115.700 0.003 0.000 2.680 29 S HA 0.148 4.618 4.470 0.001 0.000 0.153 29 S C -0.065 174.549 174.600 0.022 0.000 1.224 29 S CA -0.604 57.607 58.200 0.018 0.000 1.197 29 S CB 0.132 63.348 63.200 0.028 0.000 1.634 29 S HN 0.406 nan 8.310 nan 0.000 0.422 35 Y N 0.551 120.874 120.300 0.038 0.000 2.448 35 Y HA 0.370 4.921 4.550 0.001 0.000 0.289 35 Y C 0.876 176.797 175.900 0.036 0.000 1.114 35 Y CA 0.970 59.091 58.100 0.035 0.000 1.235 35 Y CB 0.607 39.089 38.460 0.037 0.000 1.045 35 Y HN 0.119 nan 8.280 nan 0.000 0.554 36 S N 0.238 115.851 115.700 -0.144 0.000 2.597 36 S HA 0.132 4.602 4.470 0.001 0.000 0.224 36 S C 0.219 174.793 174.600 -0.044 0.000 0.955 36 S CA 0.003 58.084 58.200 -0.199 0.000 0.933 36 S CB 0.000 63.057 63.200 -0.239 0.000 0.788 36 S HN 0.368 nan 8.310 nan 0.000 0.488 37 S N 1.015 116.726 115.700 0.019 0.000 2.718 37 S HA 0.876 5.346 4.470 0.001 0.000 0.300 37 S C -1.121 173.510 174.600 0.052 0.000 1.117 37 S CA -0.574 57.650 58.200 0.041 0.000 1.002 37 S CB 1.323 64.552 63.200 0.049 0.000 1.092 37 S HN 0.263 nan 8.310 nan 0.000 0.542 38 L N 1.419 122.671 121.223 0.048 0.000 2.700 38 L HA 0.468 4.809 4.340 0.001 0.000 0.255 38 L C -0.333 176.561 176.870 0.041 0.000 0.933 38 L CA 0.072 54.941 54.840 0.048 0.000 0.920 38 L CB 1.466 43.554 42.059 0.047 0.000 1.472 38 L HN 0.811 nan 8.230 nan 0.000 0.426 39 E N 1.472 121.695 120.200 0.039 0.000 2.489 39 E HA 0.130 4.480 4.350 0.001 0.000 0.193 39 E C -0.532 176.086 176.600 0.030 0.000 1.057 39 E CA 0.155 56.575 56.400 0.034 0.000 0.866 39 E CB 0.314 30.032 29.700 0.031 0.000 0.916 39 E HN 0.562 nan 8.360 nan 0.000 0.500 40 Q N -0.511 119.308 119.800 0.033 0.000 2.293 40 Q HA 0.351 4.692 4.340 0.001 0.000 0.261 40 Q C -0.050 175.972 176.000 0.036 0.000 0.960 40 Q CA -0.256 55.565 55.803 0.031 0.000 0.882 40 Q CB 2.028 30.784 28.738 0.030 0.000 1.275 40 Q HN -0.060 nan 8.270 nan 0.000 0.445 41 S N 0.935 116.659 115.700 0.039 0.000 2.658 41 S HA -0.085 4.386 4.470 0.001 0.000 0.277 41 S C 1.310 175.948 174.600 0.064 0.000 1.078 41 S CA 0.083 58.315 58.200 0.053 0.000 1.124 41 S CB 0.313 63.549 63.200 0.060 0.000 1.016 41 S HN 0.787 nan 8.310 nan 0.000 0.543 42 E N 2.991 123.225 120.200 0.057 0.000 2.070 42 E HA -0.215 4.136 4.350 0.001 0.000 0.197 42 E C 1.755 178.387 176.600 0.053 0.000 1.004 42 E CA 1.324 57.765 56.400 0.069 0.000 0.805 42 E CB -0.316 29.417 29.700 0.056 0.000 0.744 42 E HN 0.376 nan 8.360 nan 0.000 0.451 43 R N 0.576 121.098 120.500 0.037 0.000 2.070 43 R HA -0.022 4.319 4.340 0.001 0.000 0.233 43 R C 2.703 179.013 176.300 0.017 0.000 1.137 43 R CA 1.811 57.926 56.100 0.025 0.000 0.945 43 R CB -0.393 29.919 30.300 0.022 0.000 0.845 43 R HN 0.139 nan 8.270 nan 0.000 0.430 44 R N 0.514 121.026 120.500 0.020 0.000 2.127 44 R HA -0.111 4.229 4.340 0.001 0.000 0.238 44 R C 2.369 178.669 176.300 -0.000 0.000 1.134 44 R CA 1.454 57.560 56.100 0.011 0.000 0.975 44 R CB -0.244 30.067 30.300 0.018 0.000 0.865 44 R HN 0.214 nan 8.270 nan 0.000 0.447 45 R N 0.249 120.757 120.500 0.013 0.000 2.073 45 R HA -0.088 4.252 4.340 0.001 0.000 0.234 45 R C 2.345 178.605 176.300 -0.067 0.000 1.134 45 R CA 1.546 57.638 56.100 -0.015 0.000 0.952 45 R CB -0.213 30.118 30.300 0.051 0.000 0.850 45 R HN 0.208 nan 8.270 nan 0.000 0.433 46 R N 0.334 120.813 120.500 -0.035 0.000 2.091 46 R HA -0.149 4.191 4.340 0.001 0.000 0.238 46 R C 2.318 178.587 176.300 -0.052 0.000 1.136 46 R CA 1.175 57.248 56.100 -0.046 0.000 0.959 46 R CB -0.557 29.737 30.300 -0.011 0.000 0.856 46 R HN 0.124 nan 8.270 nan 0.000 0.437 47 L N 1.113 122.314 121.223 -0.036 0.000 2.017 47 L HA -0.150 4.190 4.340 0.001 0.000 0.208 47 L C 2.130 178.969 176.870 -0.052 0.000 1.073 47 L CA 1.609 56.429 54.840 -0.034 0.000 0.745 47 L CB -0.333 41.714 42.059 -0.020 0.000 0.894 47 L HN 0.121 nan 8.230 nan 0.000 0.432 48 L N -0.959 120.227 121.223 -0.062 0.000 2.093 48 L HA -0.197 4.144 4.340 0.001 0.000 0.208 48 L C 2.527 179.327 176.870 -0.117 0.000 1.085 48 L CA 1.287 56.081 54.840 -0.077 0.000 0.755 48 L CB -0.541 41.475 42.059 -0.071 0.000 0.904 48 L HN 0.348 nan 8.230 nan 0.000 0.435 49 E N 0.061 120.172 120.200 -0.147 0.000 2.072 49 E HA -0.208 4.143 4.350 0.001 0.000 0.191 49 E C 2.318 178.837 176.600 -0.135 0.000 0.985 49 E CA 1.007 57.298 56.400 -0.180 0.000 0.801 49 E CB -0.169 29.403 29.700 -0.214 0.000 0.750 49 E HN 0.479 nan 8.360 nan 0.000 0.452 50 L N 1.081 122.249 121.223 -0.092 0.000 2.187 50 L HA -0.209 4.132 4.340 0.001 0.000 0.213 50 L C 2.442 179.275 176.870 -0.061 0.000 1.100 50 L CA 0.899 55.701 54.840 -0.063 0.000 0.765 50 L CB -0.315 41.719 42.059 -0.042 0.000 0.904 50 L HN 0.161 nan 8.230 nan 0.000 0.437 51 Q N 0.157 119.915 119.800 -0.071 0.000 2.389 51 Q HA -0.063 4.277 4.340 0.001 0.000 0.204 51 Q C 0.931 176.894 176.000 -0.063 0.000 0.944 51 Q CA 0.521 56.290 55.803 -0.056 0.000 0.908 51 Q CB 0.130 28.840 28.738 -0.047 0.000 1.002 51 Q HN 0.430 nan 8.270 nan 0.000 0.493 52 K N 1.295 121.621 120.400 -0.124 0.000 3.245 52 K HA 0.016 4.336 4.320 0.001 0.000 0.285 52 K C 1.156 177.735 176.600 -0.034 0.000 1.156 52 K CA -0.103 56.082 56.287 -0.170 0.000 1.162 52 K CB -0.168 31.985 32.500 -0.578 0.000 1.365 52 K HN -0.062 nan 8.250 nan 0.000 0.316 53 S N 1.218 116.922 115.700 0.006 0.000 2.607 53 S HA -0.037 4.434 4.470 0.001 0.000 0.224 53 S C -0.230 174.410 174.600 0.066 0.000 0.969 53 S CA 0.079 58.297 58.200 0.030 0.000 0.927 53 S CB -0.194 63.011 63.200 0.009 0.000 0.772 53 S HN 0.473 nan 8.310 nan 0.000 0.533 54 K N 0.472 120.941 120.400 0.115 0.000 4.854 54 K HA -0.122 4.198 4.320 0.001 0.000 0.338 54 K C 0.352 176.994 176.600 0.070 0.000 1.013 54 K CA 0.551 56.927 56.287 0.148 0.000 1.072 54 K CB -1.092 31.502 32.500 0.157 0.000 1.642 54 K HN 0.411 nan 8.250 nan 0.000 0.426 55 R N 0.394 120.913 120.500 0.031 0.000 2.446 55 R HA 0.226 4.566 4.340 0.001 0.000 0.254 55 R C 0.198 176.451 176.300 -0.077 0.000 0.918 55 R CA -0.223 55.866 56.100 -0.018 0.000 1.069 55 R CB 0.463 30.751 30.300 -0.021 0.000 1.194 55 R HN 0.217 nan 8.270 nan 0.000 0.534 56 L N 1.074 122.208 121.223 -0.148 0.000 2.357 56 L HA 0.225 4.565 4.340 0.001 0.000 0.273 56 L C 0.096 176.768 176.870 -0.330 0.000 1.080 56 L CA -0.600 54.042 54.840 -0.329 0.000 0.803 56 L CB 0.795 42.487 42.059 -0.610 0.000 1.174 56 L HN -0.159 nan 8.230 nan 0.000 0.443 57 D N 0.752 120.988 120.400 -0.273 0.000 2.522 57 D HA 0.075 4.716 4.640 0.001 0.000 0.218 57 D C 0.494 176.735 176.300 -0.100 0.000 1.149 57 D CA -0.102 53.822 54.000 -0.126 0.000 0.981 57 D CB 0.279 41.040 40.800 -0.064 0.000 1.041 57 D HN 0.284 nan 8.370 nan 0.000 0.518 58 Y N 1.509 121.845 120.300 0.060 0.000 2.571 58 Y HA -0.094 4.456 4.550 0.001 0.000 0.294 58 Y C 2.231 178.259 175.900 0.213 0.000 1.141 58 Y CA 0.227 58.401 58.100 0.124 0.000 1.308 58 Y CB -0.014 38.573 38.460 0.211 0.000 1.002 58 Y HN 0.260 nan 8.280 nan 0.000 0.551 59 V N 0.032 120.101 119.914 0.259 0.000 2.307 59 V HA -0.294 3.826 4.120 0.001 0.000 0.245 59 V C 2.132 178.313 176.094 0.145 0.000 1.045 59 V CA 2.178 64.593 62.300 0.191 0.000 1.024 59 V CB -0.565 31.324 31.823 0.111 0.000 0.651 59 V HN 0.382 nan 8.190 nan 0.000 0.449 60 N N -0.919 117.835 118.700 0.090 0.000 2.354 60 N HA -0.161 4.580 4.740 0.001 0.000 0.179 60 N C 1.898 177.434 175.510 0.042 0.000 1.021 60 N CA 1.121 54.190 53.050 0.033 0.000 0.887 60 N CB -0.244 38.243 38.487 -0.000 0.000 0.974 60 N HN 0.653 nan 8.380 nan 0.000 0.437 61 H N -0.717 118.359 119.070 0.012 0.000 2.372 61 H HA 0.098 4.655 4.556 0.001 0.000 0.301 61 H C 1.599 176.986 175.328 0.099 0.000 1.065 61 H CA 1.189 57.255 56.048 0.030 0.000 1.364 61 H CB 0.111 29.874 29.762 0.001 0.000 1.406 61 H HN 0.298 nan 8.280 nan 0.000 0.521 62 A N 1.496 124.395 122.820 0.132 0.000 2.019 62 A HA -0.146 4.175 4.320 0.001 0.000 0.219 62 A C 2.490 180.005 177.584 -0.114 0.000 1.164 62 A CA 1.062 53.191 52.037 0.153 0.000 0.644 62 A CB -0.576 18.683 19.000 0.432 0.000 0.805 62 A HN 0.358 nan 8.150 nan 0.000 0.449 63 R N -0.552 119.846 120.500 -0.170 0.000 2.073 63 R HA -0.032 4.309 4.340 0.001 0.000 0.229 63 R C 2.386 178.390 176.300 -0.494 0.000 1.120 63 R CA 1.042 56.893 56.100 -0.415 0.000 0.967 63 R CB -0.204 29.974 30.300 -0.203 0.000 0.862 63 R HN 0.528 nan 8.270 nan 0.000 0.436 64 R N 0.294 120.512 120.500 -0.470 0.000 2.073 64 R HA -0.112 4.229 4.340 0.001 0.000 0.234 64 R C 2.440 178.204 176.300 -0.894 0.000 1.134 64 R CA 1.247 56.874 56.100 -0.787 0.000 0.952 64 R CB -0.467 29.327 30.300 -0.843 0.000 0.850 64 R HN 0.218 nan 8.270 nan 0.000 0.433 65 L N 0.355 121.270 121.223 -0.513 0.000 2.012 65 L HA -0.204 4.137 4.340 0.001 0.000 0.210 65 L C 2.706 179.523 176.870 -0.087 0.000 1.073 65 L CA 1.439 56.199 54.840 -0.133 0.000 0.748 65 L CB -0.557 41.499 42.059 -0.005 0.000 0.891 65 L HN 0.260 nan 8.230 nan 0.000 0.431 66 A N -0.502 122.132 122.820 -0.310 0.000 1.969 66 A HA -0.169 4.152 4.320 0.001 0.000 0.218 66 A C 1.851 179.259 177.584 -0.293 0.000 1.169 66 A CA 1.537 53.352 52.037 -0.370 0.000 0.635 66 A CB -0.244 18.161 19.000 -0.991 0.000 0.810 66 A HN 0.523 nan 8.150 nan 0.000 0.445 67 E N -0.955 119.031 120.200 -0.357 0.000 2.548 67 E HA 0.104 4.454 4.350 0.001 0.000 0.206 67 E C -0.489 175.945 176.600 -0.276 0.000 1.005 67 E CA 0.116 56.347 56.400 -0.282 0.000 0.951 67 E CB 0.289 29.805 29.700 -0.305 0.000 1.035 67 E HN 0.443 nan 8.360 nan 0.000 0.470 68 D N 2.469 122.700 120.400 -0.282 0.000 2.692 68 D HA -0.206 4.435 4.640 0.001 0.000 0.233 68 D C -1.141 174.765 176.300 -0.657 0.000 1.172 68 D CA 0.840 54.669 54.000 -0.286 0.000 0.636 68 D CB -0.898 39.990 40.800 0.147 0.000 1.028 68 D HN 0.185 nan 8.370 nan 0.000 0.419 69 D N 0.269 120.026 120.400 -1.071 0.000 2.344 69 D HA 0.483 5.124 4.640 0.001 0.000 0.239 69 D C -0.701 175.001 176.300 -0.997 0.000 1.064 69 D CA -0.353 53.183 54.000 -0.774 0.000 0.829 69 D CB 0.362 40.883 40.800 -0.464 0.000 1.129 69 D HN 0.275 nan 8.370 nan 0.000 0.506 70 W N 2.229 123.453 121.300 -0.128 0.000 2.736 70 W HA 0.429 5.089 4.660 0.001 0.000 0.355 70 W C 1.027 177.452 176.519 -0.157 0.000 1.102 70 W CA -0.953 56.266 57.345 -0.210 0.000 1.164 70 W CB 1.056 30.300 29.460 -0.361 0.000 1.422 70 W HN 0.346 nan 8.180 nan 0.000 0.572 93 K N 1.646 121.997 120.400 -0.082 0.000 2.130 93 K HA 0.440 4.761 4.320 0.001 0.000 0.268 93 K C -0.641 175.878 176.600 -0.133 0.000 0.983 93 K CA -0.388 55.837 56.287 -0.104 0.000 0.893 93 K CB 0.801 33.252 32.500 -0.082 0.000 1.066 93 K HN 0.282 nan 8.250 nan 0.000 0.450 94 L N 4.467 125.577 121.223 -0.189 0.000 2.452 94 L HA 0.225 4.566 4.340 0.001 0.000 0.267 94 L C -1.883 174.868 176.870 -0.198 0.000 1.188 94 L CA -1.937 52.742 54.840 -0.268 0.000 0.821 94 L CB 0.524 42.293 42.059 -0.482 0.000 1.102 94 L HN 0.519 nan 8.230 nan 0.000 0.470 95 P HA 0.069 nan 4.420 nan 0.000 0.267 95 P C -1.263 175.931 177.300 -0.176 0.000 1.209 95 P CA -0.244 62.778 63.100 -0.130 0.000 0.763 95 P CB 0.226 31.893 31.700 -0.056 0.000 0.816 96 K N 3.716 123.921 120.400 -0.326 0.000 2.205 96 K HA 0.397 4.718 4.320 0.001 0.000 0.279 96 K C -0.214 175.687 176.600 -1.166 0.000 1.027 96 K CA -0.591 55.239 56.287 -0.761 0.000 0.932 96 K CB 0.620 32.747 32.500 -0.621 0.000 1.032 96 K HN 0.499 nan 8.250 nan 0.000 0.466 97 H N 0.257 117.995 119.070 -2.219 0.000 3.204 97 H HA -0.207 4.350 4.556 0.001 0.000 0.140 97 H C -0.088 174.650 175.328 -0.982 0.000 1.018 97 H CA 0.700 55.690 56.048 -1.762 0.000 0.880 97 H CB -1.178 27.980 29.762 -1.006 0.000 1.947 97 H HN 0.841 nan 8.280 nan 0.000 0.330 98 Y N -0.413 119.729 120.300 -0.263 0.000 2.482 98 Y HA 0.433 4.983 4.550 0.001 0.000 0.270 98 Y C 1.673 177.489 175.900 -0.140 0.000 1.152 98 Y CA 0.797 58.710 58.100 -0.311 0.000 1.292 98 Y CB 0.412 38.363 38.460 -0.848 0.000 1.070 98 Y HN 0.607 nan 8.280 nan 0.000 0.528 99 A N 0.439 123.263 122.820 0.007 0.000 2.371 99 A HA 0.362 4.683 4.320 0.001 0.000 0.257 99 A C 0.486 178.091 177.584 0.035 0.000 1.089 99 A CA -0.089 51.972 52.037 0.041 0.000 0.794 99 A CB -0.383 18.626 19.000 0.016 0.000 1.029 99 A HN 0.671 nan 8.150 nan 0.000 0.488 100 N N 0.040 118.781 118.700 0.067 0.000 2.816 100 N HA -0.139 4.601 4.740 0.001 0.000 0.247 100 N C 0.265 175.845 175.510 0.118 0.000 1.100 100 N CA 0.763 53.852 53.050 0.066 0.000 0.687 100 N CB -0.499 38.000 38.487 0.020 0.000 1.003 100 N HN 0.670 nan 8.380 nan 0.000 0.554 101 Q N -0.255 119.653 119.800 0.181 0.000 2.378 101 Q HA 0.256 4.596 4.340 0.001 0.000 0.216 101 Q C 0.498 176.722 176.000 0.372 0.000 0.892 101 Q CA 0.490 56.464 55.803 0.285 0.000 0.931 101 Q CB 0.733 29.648 28.738 0.295 0.000 1.086 101 Q HN 0.547 nan 8.270 nan 0.000 0.528 102 L N 1.118 122.514 121.223 0.289 0.000 2.334 102 L HA 0.408 4.748 4.340 0.001 0.000 0.277 102 L C 0.292 177.278 176.870 0.193 0.000 1.075 102 L CA -0.494 54.542 54.840 0.327 0.000 0.804 102 L CB 0.898 43.099 42.059 0.237 0.000 1.174 102 L HN 0.071 nan 8.230 nan 0.000 0.438 103 M N 4.319 123.967 119.600 0.081 0.000 2.146 103 M HA 0.371 4.851 4.480 0.001 0.000 0.352 103 M C -1.262 174.989 176.300 -0.082 0.000 1.343 103 M CA -0.158 55.040 55.300 -0.170 0.000 1.115 103 M CB 0.435 32.648 32.600 -0.645 0.000 1.657 103 M HN 0.455 nan 8.290 nan 0.000 0.471 104 L N 4.810 125.985 121.223 -0.080 0.000 2.307 104 L HA 0.481 4.821 4.340 0.001 0.000 0.284 104 L C 0.430 177.233 176.870 -0.112 0.000 1.023 104 L CA -0.831 53.954 54.840 -0.092 0.000 0.810 104 L CB 1.859 43.867 42.059 -0.086 0.000 1.231 104 L HN 0.844 nan 8.230 nan 0.000 0.423 105 S N 1.785 117.404 115.700 -0.135 0.000 2.608 105 S HA 0.343 4.814 4.470 0.001 0.000 0.261 105 S C -0.362 174.177 174.600 -0.101 0.000 1.314 105 S CA -0.617 57.523 58.200 -0.100 0.000 0.992 105 S CB 1.244 64.407 63.200 -0.062 0.000 0.935 105 S HN 0.732 nan 8.310 nan 0.000 0.564 106 E N -0.345 119.836 120.200 -0.031 0.000 2.359 106 E HA 0.385 4.736 4.350 0.001 0.000 0.266 106 E C -1.453 175.179 176.600 0.053 0.000 0.920 106 E CA -1.283 55.104 56.400 -0.021 0.000 0.788 106 E CB 0.496 30.216 29.700 0.033 0.000 1.279 106 E HN 0.729 nan 8.360 nan 0.000 0.438 107 W N 1.223 122.547 121.300 0.040 0.000 2.293 107 W HA 0.048 4.708 4.660 0.001 0.000 0.342 107 W C 0.270 176.777 176.519 -0.020 0.000 1.274 107 W CA -0.301 57.053 57.345 0.016 0.000 1.290 107 W CB 0.407 29.735 29.460 -0.221 0.000 1.176 107 W HN 0.388 nan 8.180 nan 0.000 0.570 108 L N 6.325 127.722 121.223 0.290 0.000 2.536 108 L HA 0.117 4.458 4.340 0.001 0.000 0.282 108 L C 0.027 176.939 176.870 0.070 0.000 1.147 108 L CA 0.844 55.741 54.840 0.096 0.000 0.936 108 L CB -0.534 41.504 42.059 -0.035 0.000 1.279 108 L HN 0.549 nan 8.230 nan 0.000 0.461 109 I N 1.490 122.079 120.570 0.032 0.000 3.196 109 I HA 0.136 4.307 4.170 0.001 0.000 0.248 109 I C 0.210 176.328 176.117 0.001 0.000 1.105 109 I CA -0.055 61.267 61.300 0.036 0.000 1.482 109 I CB 0.153 38.165 38.000 0.020 0.000 1.400 109 I HN 0.472 nan 8.210 nan 0.000 0.464 110 D N 2.392 122.784 120.400 -0.014 0.000 2.453 110 D HA 0.100 4.740 4.640 0.001 0.000 0.223 110 D C -0.216 176.029 176.300 -0.092 0.000 1.183 110 D CA -0.052 53.929 54.000 -0.031 0.000 0.933 110 D CB 0.428 41.227 40.800 -0.002 0.000 1.038 110 D HN -0.041 nan 8.370 nan 0.000 0.513 111 V N 4.266 124.100 119.914 -0.134 0.000 2.585 111 V HA 0.306 4.426 4.120 0.001 0.000 0.296 111 V C -2.233 173.727 176.094 -0.223 0.000 1.035 111 V CA -1.269 60.885 62.300 -0.244 0.000 1.084 111 V CB 0.476 32.148 31.823 -0.251 0.000 0.953 111 V HN 0.408 nan 8.190 nan 0.000 0.483 112 P HA 0.102 nan 4.420 nan 0.000 0.262 112 P C 0.877 178.101 177.300 -0.127 0.000 1.199 112 P CA 0.691 63.662 63.100 -0.215 0.000 0.763 112 P CB 0.722 32.127 31.700 -0.492 0.000 0.790 113 S N 1.652 117.336 115.700 -0.027 0.000 2.442 113 S HA -0.170 4.300 4.470 0.001 0.000 0.236 113 S C 0.948 175.562 174.600 0.023 0.000 1.007 113 S CA 1.233 59.430 58.200 -0.005 0.000 0.965 113 S CB -0.602 62.610 63.200 0.020 0.000 0.773 113 S HN 0.534 nan 8.310 nan 0.000 0.504 114 D N 0.395 120.837 120.400 0.070 0.000 2.559 114 D HA 0.202 4.842 4.640 0.001 0.000 0.234 114 D C 1.147 177.537 176.300 0.150 0.000 1.226 114 D CA -0.482 53.590 54.000 0.121 0.000 0.830 114 D CB -0.123 40.783 40.800 0.178 0.000 1.028 114 D HN 0.352 nan 8.370 nan 0.000 0.492 115 L N 1.408 122.630 121.223 -0.002 0.000 1.990 115 L HA -0.005 4.335 4.340 0.001 0.000 0.213 115 L C 2.255 179.196 176.870 0.119 0.000 1.072 115 L CA 2.501 57.282 54.840 -0.097 0.000 0.755 115 L CB -0.829 41.062 42.059 -0.280 0.000 0.889 115 L HN 0.232 nan 8.230 nan 0.000 0.432 116 G N -1.630 107.221 108.800 0.087 0.000 2.470 116 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 116 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 116 G C 1.258 176.240 174.900 0.136 0.000 1.121 116 G CA 0.887 46.055 45.100 0.114 0.000 0.766 116 G HN 0.702 nan 8.290 nan 0.000 0.553 117 Q N -1.307 118.577 119.800 0.140 0.000 2.402 117 Q HA 0.321 4.661 4.340 0.001 0.000 0.231 117 Q C 1.644 177.720 176.000 0.126 0.000 0.888 117 Q CA 0.465 56.340 55.803 0.121 0.000 0.938 117 Q CB 0.256 29.049 28.738 0.092 0.000 1.086 117 Q HN 0.288 nan 8.270 nan 0.000 0.543 118 E N -0.446 119.867 120.200 0.188 0.000 2.498 118 E HA 0.177 4.528 4.350 0.001 0.000 0.203 118 E C -1.251 175.307 176.600 -0.069 0.000 1.013 118 E CA 0.089 56.520 56.400 0.053 0.000 0.927 118 E CB 0.501 30.238 29.700 0.061 0.000 1.012 118 E HN 0.251 nan 8.360 nan 0.000 0.482 119 W N 0.446 121.722 121.300 -0.039 0.000 2.975 119 W HA 0.501 5.162 4.660 0.001 0.000 0.342 119 W C -0.216 176.395 176.519 0.153 0.000 1.168 119 W CA -1.016 56.361 57.345 0.054 0.000 1.141 119 W CB 0.781 30.337 29.460 0.160 0.000 1.445 119 W HN -0.231 nan 8.180 nan 0.000 0.560 120 I N 0.135 120.983 120.570 0.463 0.000 2.957 120 I HA 0.817 4.987 4.170 0.001 0.000 0.310 120 I C -1.530 174.864 176.117 0.461 0.000 1.063 120 I CA -1.300 60.250 61.300 0.415 0.000 1.033 120 I CB 1.336 39.533 38.000 0.328 0.000 1.230 120 I HN 0.248 nan 8.210 nan 0.000 0.447 121 V N 4.159 124.260 119.914 0.312 0.000 2.555 121 V HA 0.577 4.698 4.120 0.001 0.000 0.302 121 V C -0.763 175.426 176.094 0.158 0.000 1.038 121 V CA -0.424 61.909 62.300 0.055 0.000 0.887 121 V CB 2.020 33.696 31.823 -0.246 0.000 0.991 121 V HN 0.596 nan 8.190 nan 0.000 0.434 122 V N 7.279 127.257 119.914 0.107 0.000 2.357 122 V HA 0.390 4.510 4.120 0.001 0.000 0.284 122 V C 0.008 176.123 176.094 0.035 0.000 1.018 122 V CA -0.569 61.782 62.300 0.085 0.000 0.841 122 V CB 1.845 33.710 31.823 0.071 0.000 0.991 122 V HN 0.717 nan 8.190 nan 0.000 0.437 123 V N 4.472 124.419 119.914 0.054 0.000 2.655 123 V HA 0.143 4.263 4.120 0.001 0.000 0.300 123 V C 0.315 176.350 176.094 -0.097 0.000 1.044 123 V CA -0.012 62.206 62.300 -0.136 0.000 1.095 123 V CB 0.882 32.362 31.823 -0.572 0.000 0.952 123 V HN 0.968 nan 8.190 nan 0.000 0.485 124 C N 6.793 126.028 119.300 -0.109 0.000 2.507 124 C HA 0.638 5.099 4.460 0.001 0.000 0.319 124 C C -2.464 172.362 174.990 -0.274 0.000 1.208 124 C CA -1.163 57.768 59.018 -0.146 0.000 1.619 124 C CB 1.775 29.573 27.740 0.097 0.000 2.230 124 C HN 0.662 nan 8.230 nan 0.000 0.492 125 P HA 0.329 nan 4.420 nan 0.000 0.284 125 P C -0.936 176.220 177.300 -0.240 0.000 1.258 125 P CA -0.386 62.268 63.100 -0.744 0.000 0.824 125 P CB 0.510 31.389 31.700 -1.368 0.000 1.038 126 V N 1.660 121.522 119.914 -0.087 0.000 2.529 126 V HA 0.548 4.668 4.120 0.001 0.000 0.292 126 V C 1.124 177.183 176.094 -0.058 0.000 1.028 126 V CA 1.196 63.485 62.300 -0.019 0.000 1.074 126 V CB -0.418 31.424 31.823 0.031 0.000 0.958 126 V HN 0.998 nan 8.190 nan 0.000 0.481 127 G N 4.543 113.321 108.800 -0.036 0.000 2.321 127 G HA2 0.381 4.342 3.960 0.001 0.000 0.296 127 G HA3 0.381 4.342 3.960 0.001 0.000 0.296 127 G C -1.483 173.425 174.900 0.014 0.000 1.287 127 G CA -0.994 44.085 45.100 -0.035 0.000 0.846 127 G HN 0.681 nan 8.290 nan 0.000 0.508 128 K N 0.512 120.953 120.400 0.068 0.000 2.138 128 K HA 0.721 5.041 4.320 0.001 0.000 0.263 128 K C -0.221 176.449 176.600 0.117 0.000 0.965 128 K CA -0.950 55.392 56.287 0.092 0.000 0.868 128 K CB 2.129 34.704 32.500 0.125 0.000 1.083 128 K HN 0.303 nan 8.250 nan 0.000 0.443 129 R N 1.076 121.626 120.500 0.084 0.000 2.441 129 R HA 0.481 4.821 4.340 0.001 0.000 0.284 129 R C -0.765 175.625 176.300 0.151 0.000 1.070 129 R CA -0.130 56.033 56.100 0.104 0.000 1.047 129 R CB 1.429 31.758 30.300 0.048 0.000 1.016 129 R HN 0.919 nan 8.270 nan 0.000 0.477 130 A N 3.142 126.073 122.820 0.186 0.000 2.594 130 A HA 0.426 4.747 4.320 0.001 0.000 0.295 130 A C -1.701 176.001 177.584 0.197 0.000 1.071 130 A CA -0.739 51.417 52.037 0.198 0.000 0.685 130 A CB 1.508 20.639 19.000 0.218 0.000 1.285 130 A HN 0.544 nan 8.150 nan 0.000 0.405 131 L N 2.402 123.758 121.223 0.222 0.000 2.275 131 L HA 0.647 4.988 4.340 0.001 0.000 0.288 131 L C -0.965 176.023 176.870 0.196 0.000 1.046 131 L CA -0.247 54.733 54.840 0.234 0.000 0.805 131 L CB 0.627 42.865 42.059 0.298 0.000 1.193 131 L HN 0.543 nan 8.230 nan 0.000 0.426 132 I N 6.445 127.090 120.570 0.125 0.000 2.354 132 I HA 0.354 4.524 4.170 0.001 0.000 0.292 132 I C -0.732 175.413 176.117 0.047 0.000 0.989 132 I CA -0.575 60.749 61.300 0.040 0.000 1.188 132 I CB 1.740 39.758 38.000 0.030 0.000 1.342 132 I HN 0.301 nan 8.210 nan 0.000 0.457 133 V N 5.817 125.738 119.914 0.012 0.000 2.409 133 V HA 0.506 4.627 4.120 0.001 0.000 0.290 133 V C 0.312 176.346 176.094 -0.100 0.000 1.017 133 V CA -0.697 61.613 62.300 0.016 0.000 0.841 133 V CB 1.553 33.448 31.823 0.119 0.000 1.003 133 V HN 0.834 nan 8.190 nan 0.000 0.426 134 A N 3.680 126.428 122.820 -0.119 0.000 2.253 134 A HA 0.835 5.156 4.320 0.001 0.000 0.316 134 A C 0.024 177.551 177.584 -0.095 0.000 1.327 134 A CA -0.253 51.681 52.037 -0.171 0.000 0.917 134 A CB 0.987 19.844 19.000 -0.238 0.000 1.162 134 A HN 0.841 nan 8.150 nan 0.000 0.535 135 S N 1.969 117.613 115.700 -0.094 0.000 2.533 135 S HA 0.580 5.050 4.470 0.001 0.000 0.271 135 S C 0.011 174.571 174.600 -0.068 0.000 1.143 135 S CA -0.631 57.540 58.200 -0.048 0.000 0.891 135 S CB 0.700 63.866 63.200 -0.057 0.000 1.105 135 S HN 0.864 nan 8.310 nan 0.000 0.468 136 R N 2.228 122.700 120.500 -0.047 0.000 3.516 136 R HA -0.190 4.150 4.340 0.001 0.000 0.271 136 R C 1.006 177.270 176.300 -0.059 0.000 1.098 136 R CA 1.186 57.255 56.100 -0.050 0.000 0.732 136 R CB -1.896 28.371 30.300 -0.056 0.000 1.152 136 R HN 1.720 nan 8.270 nan 0.000 0.455 137 G N -2.012 106.747 108.800 -0.068 0.000 2.159 137 G HA2 -0.264 3.697 3.960 0.001 0.000 0.227 137 G HA3 -0.264 3.697 3.960 0.001 0.000 0.227 137 G C -0.024 174.826 174.900 -0.085 0.000 0.986 137 G CA 0.143 45.203 45.100 -0.068 0.000 0.651 137 G HN 0.738 nan 8.290 nan 0.000 0.523 138 S N -1.743 113.886 115.700 -0.119 0.000 2.643 138 S HA 0.798 5.269 4.470 0.001 0.000 0.270 138 S C -0.803 173.636 174.600 -0.269 0.000 1.166 138 S CA 0.570 58.667 58.200 -0.172 0.000 0.815 138 S CB 1.570 64.676 63.200 -0.156 0.000 1.139 138 S HN 0.804 nan 8.310 nan 0.000 0.472 139 T N 1.980 116.257 114.554 -0.462 0.000 2.841 139 T HA 0.716 5.067 4.350 0.001 0.000 0.283 139 T C -1.118 173.025 174.700 -0.928 0.000 1.000 139 T CA -0.520 61.162 62.100 -0.697 0.000 0.977 139 T CB 1.576 69.915 68.868 -0.881 0.000 0.979 139 T HN 0.399 nan 8.240 nan 0.000 0.446 140 S N 1.418 116.737 115.700 -0.634 0.000 2.521 140 S HA 0.793 5.263 4.470 0.001 0.000 0.295 140 S C -0.639 173.655 174.600 -0.510 0.000 1.098 140 S CA -0.742 57.087 58.200 -0.620 0.000 0.999 140 S CB 1.585 64.445 63.200 -0.567 0.000 1.034 140 S HN 0.961 nan 8.310 nan 0.000 0.483 141 A N 2.636 125.162 122.820 -0.490 0.000 2.330 141 A HA 0.827 5.148 4.320 0.001 0.000 0.327 141 A C -1.657 175.630 177.584 -0.495 0.000 1.155 141 A CA -0.454 51.390 52.037 -0.322 0.000 0.803 141 A CB 0.455 19.379 19.000 -0.126 0.000 1.208 141 A HN 0.764 nan 8.150 nan 0.000 0.477 142 Y N 0.521 120.812 120.300 -0.015 0.000 2.442 142 Y HA 0.478 5.029 4.550 0.001 0.000 0.344 142 Y C 1.186 177.149 175.900 0.105 0.000 0.976 142 Y CA -0.372 57.742 58.100 0.023 0.000 1.040 142 Y CB 2.169 40.642 38.460 0.022 0.000 1.228 142 Y HN 0.840 nan 8.280 nan 0.000 0.451 143 T N -1.694 113.042 114.554 0.303 0.000 2.701 143 T HA 0.141 4.491 4.350 0.001 0.000 0.303 143 T C 1.062 175.888 174.700 0.210 0.000 1.030 143 T CA -0.586 61.653 62.100 0.232 0.000 1.010 143 T CB 0.726 69.722 68.868 0.214 0.000 1.007 143 T HN 0.721 nan 8.240 nan 0.000 0.532 144 K N 0.346 120.833 120.400 0.144 0.000 2.113 144 K HA -0.102 4.219 4.320 0.001 0.000 0.208 144 K C 2.330 178.993 176.600 0.106 0.000 1.047 144 K CA 1.680 58.035 56.287 0.112 0.000 0.928 144 K CB -0.349 32.188 32.500 0.060 0.000 0.716 144 K HN 0.491 nan 8.250 nan 0.000 0.446 145 S N -0.284 115.483 115.700 0.112 0.000 2.650 145 S HA 0.082 4.552 4.470 0.001 0.000 0.219 145 S C 0.991 175.680 174.600 0.148 0.000 0.960 145 S CA 0.573 58.835 58.200 0.103 0.000 0.925 145 S CB 0.371 63.621 63.200 0.084 0.000 0.775 145 S HN 0.606 nan 8.310 nan 0.000 0.525 146 G N 1.369 110.288 108.800 0.199 0.000 2.160 146 G HA2 -0.328 3.633 3.960 0.001 0.000 0.251 146 G HA3 -0.328 3.633 3.960 0.001 0.000 0.251 146 G C -0.119 174.977 174.900 0.327 0.000 1.008 146 G CA 0.191 45.430 45.100 0.232 0.000 0.724 146 G HN 0.648 nan 8.290 nan 0.000 0.514 147 Y N 0.564 120.983 120.300 0.199 0.000 2.365 147 Y HA 0.507 5.057 4.550 0.001 0.000 0.340 147 Y C 0.971 176.960 175.900 0.147 0.000 1.016 147 Y CA -0.945 57.247 58.100 0.154 0.000 1.196 147 Y CB 0.529 39.035 38.460 0.077 0.000 1.167 147 Y HN 0.409 nan 8.280 nan 0.000 0.509 148 C N 7.589 126.585 119.300 -0.507 0.000 2.657 148 C HA 0.182 4.643 4.460 0.001 0.000 0.404 148 C C 1.207 175.696 174.990 -0.835 0.000 1.369 148 C CA -0.177 58.442 59.018 -0.665 0.000 1.665 148 C CB -1.381 26.028 27.740 -0.552 0.000 2.453 148 C HN 0.939 nan 8.230 nan 0.000 0.599 149 V N 5.080 124.761 119.914 -0.389 0.000 3.125 149 V HA 0.217 4.338 4.120 0.001 0.000 0.249 149 V C 0.574 176.585 176.094 -0.138 0.000 1.113 149 V CA 0.885 63.135 62.300 -0.084 0.000 1.106 149 V CB -0.436 31.415 31.823 0.048 0.000 0.768 149 V HN 0.883 nan 8.190 nan 0.000 0.468 150 N N 0.174 118.759 118.700 -0.190 0.000 2.647 150 N HA 0.326 5.067 4.740 0.001 0.000 0.259 150 N C -1.351 174.150 175.510 -0.014 0.000 1.098 150 N CA -0.479 52.531 53.050 -0.068 0.000 0.984 150 N CB 1.806 40.224 38.487 -0.115 0.000 1.683 150 N HN 0.085 nan 8.380 nan 0.000 0.501 151 R N 2.146 122.655 120.500 0.016 0.000 2.494 151 R HA 0.702 5.043 4.340 0.001 0.000 0.305 151 R C -0.781 175.589 176.300 0.116 0.000 0.959 151 R CA -0.583 55.448 56.100 -0.114 0.000 0.864 151 R CB 1.133 31.341 30.300 -0.153 0.000 1.159 151 R HN 0.560 nan 8.270 nan 0.000 0.446 152 F N -1.870 118.056 119.950 -0.041 0.000 2.877 152 F HA 0.454 4.981 4.527 0.001 0.000 0.319 152 F C -0.697 175.140 175.800 0.062 0.000 1.174 152 F CA -1.266 56.773 58.000 0.065 0.000 0.903 152 F CB 1.090 40.217 39.000 0.211 0.000 1.357 152 F HN 0.255 nan 8.300 nan 0.000 0.472 153 S N 0.662 116.558 115.700 0.326 0.000 2.562 153 S HA 0.749 5.219 4.470 0.001 0.000 0.275 153 S C -0.603 174.223 174.600 0.376 0.000 1.281 153 S CA 0.335 58.655 58.200 0.200 0.000 1.045 153 S CB 0.503 63.791 63.200 0.147 0.000 0.962 153 S HN 1.320 nan 8.310 nan 0.000 0.503 154 S N 3.887 119.704 115.700 0.195 0.000 2.607 154 S HA 0.487 4.957 4.470 0.001 0.000 0.273 154 S C -0.192 174.439 174.600 0.051 0.000 1.148 154 S CA -0.887 57.456 58.200 0.238 0.000 0.833 154 S CB 0.810 64.161 63.200 0.251 0.000 1.130 154 S HN 0.595 nan 8.310 nan 0.000 0.470 155 L N 1.131 122.375 121.223 0.035 0.000 2.629 155 L HA 0.306 4.647 4.340 0.001 0.000 0.230 155 L C -0.359 176.433 176.870 -0.130 0.000 1.151 155 L CA -0.163 54.661 54.840 -0.027 0.000 0.924 155 L CB -0.124 41.947 42.059 0.021 0.000 1.137 155 L HN 0.504 nan 8.230 nan 0.000 0.457 156 L N 1.207 122.283 121.223 -0.245 0.000 2.490 156 L HA 0.130 4.471 4.340 0.001 0.000 0.274 156 L C -1.856 174.794 176.870 -0.367 0.000 1.201 156 L CA -1.791 52.815 54.840 -0.390 0.000 0.869 156 L CB -0.296 41.472 42.059 -0.485 0.000 1.123 156 L HN -0.170 nan 8.230 nan 0.000 0.484 157 P HA 0.165 nan 4.420 nan 0.000 0.258 157 P C 0.703 177.800 177.300 -0.338 0.000 1.187 157 P CA 0.959 63.805 63.100 -0.423 0.000 0.767 157 P CB 0.454 31.777 31.700 -0.627 0.000 0.770 158 G N 3.000 111.672 108.800 -0.213 0.000 2.195 158 G HA2 -0.226 3.734 3.960 0.001 0.000 0.224 158 G HA3 -0.226 3.734 3.960 0.001 0.000 0.224 158 G C 1.200 176.016 174.900 -0.139 0.000 0.990 158 G CA 0.108 45.121 45.100 -0.145 0.000 0.639 158 G HN 0.665 nan 8.290 nan 0.000 0.514 159 G N -0.349 108.349 108.800 -0.171 0.000 2.408 159 G HA2 0.346 4.307 3.960 0.001 0.000 0.215 159 G HA3 0.346 4.307 3.960 0.001 0.000 0.215 159 G C 0.478 175.314 174.900 -0.107 0.000 1.156 159 G CA 1.512 46.515 45.100 -0.163 0.000 0.793 159 G HN 1.482 nan 8.290 nan 0.000 0.535 160 N N -3.067 115.582 118.700 -0.086 0.000 5.813 160 N HA 0.104 4.844 4.740 0.001 0.000 0.191 160 N C -0.692 174.795 175.510 -0.038 0.000 1.064 160 N CA -0.262 52.754 53.050 -0.056 0.000 0.740 160 N CB 0.099 38.561 38.487 -0.042 0.000 1.686 160 N HN 0.417 nan 8.380 nan 0.000 0.534 167 K N -0.092 120.319 120.400 0.018 0.000 2.374 167 K HA 0.186 4.507 4.320 0.001 0.000 0.202 167 K C -0.129 176.377 176.600 -0.158 0.000 1.040 167 K CA 0.377 56.652 56.287 -0.019 0.000 1.085 167 K CB 0.383 32.855 32.500 -0.046 0.000 0.873 167 K HN 0.184 nan 8.250 nan 0.000 0.539 168 D N 0.071 120.389 120.400 -0.136 0.000 2.431 168 D HA 0.030 4.671 4.640 0.001 0.000 0.213 168 D C -0.443 175.655 176.300 -0.337 0.000 1.130 168 D CA -0.277 53.571 54.000 -0.253 0.000 0.834 168 D CB 0.104 40.799 40.800 -0.174 0.000 0.985 168 D HN 0.195 nan 8.370 nan 0.000 0.504 169 Y N 0.202 120.409 120.300 -0.155 0.000 2.986 169 Y HA 0.214 4.764 4.550 0.001 0.000 0.342 169 Y C 0.301 176.086 175.900 -0.193 0.000 1.275 169 Y CA -0.354 57.648 58.100 -0.165 0.000 1.527 169 Y CB -0.100 38.289 38.460 -0.118 0.000 1.296 169 Y HN -0.316 nan 8.280 nan 0.000 0.628 170 T N 5.250 119.758 114.554 -0.077 0.000 2.861 170 T HA 0.669 5.019 4.350 0.001 0.000 0.287 170 T C -0.653 174.025 174.700 -0.037 0.000 1.003 170 T CA -0.690 61.307 62.100 -0.172 0.000 0.977 170 T CB 1.079 69.681 68.868 -0.443 0.000 0.996 170 T HN 0.613 nan 8.240 nan 0.000 0.448 171 I N 3.424 123.995 120.570 0.002 0.000 2.478 171 I HA 0.482 4.652 4.170 0.001 0.000 0.287 171 I C -0.811 175.296 176.117 -0.016 0.000 1.042 171 I CA -0.712 60.601 61.300 0.021 0.000 1.067 171 I CB 1.548 39.587 38.000 0.064 0.000 1.233 171 I HN 0.309 nan 8.210 nan 0.000 0.431 172 L N 4.271 125.503 121.223 0.016 0.000 2.301 172 L HA 0.619 4.960 4.340 0.001 0.000 0.264 172 L C -0.939 175.969 176.870 0.064 0.000 1.016 172 L CA -0.840 54.018 54.840 0.030 0.000 0.821 172 L CB 2.135 44.249 42.059 0.092 0.000 1.346 172 L HN 0.467 nan 8.230 nan 0.000 0.429 173 D N 0.639 121.089 120.400 0.084 0.000 2.440 173 D HA 0.452 5.093 4.640 0.001 0.000 0.239 173 D C -1.348 175.059 176.300 0.179 0.000 1.084 173 D CA -0.071 54.028 54.000 0.165 0.000 0.843 173 D CB 1.306 42.250 40.800 0.241 0.000 1.097 173 D HN 0.405 nan 8.370 nan 0.000 0.531 174 C N 3.204 122.623 119.300 0.199 0.000 2.848 174 C HA 0.629 5.090 4.460 0.001 0.000 0.317 174 C C 0.045 175.169 174.990 0.223 0.000 1.260 174 C CA -0.805 58.349 59.018 0.227 0.000 1.656 174 C CB 1.294 29.210 27.740 0.293 0.000 2.174 174 C HN 0.541 nan 8.230 nan 0.000 0.479 175 I N 1.606 122.303 120.570 0.211 0.000 2.382 175 I HA 0.204 4.374 4.170 0.001 0.000 0.285 175 I C -0.924 175.299 176.117 0.177 0.000 1.007 175 I CA -0.352 61.045 61.300 0.163 0.000 1.142 175 I CB 0.631 38.657 38.000 0.043 0.000 1.289 175 I HN 0.610 nan 8.210 nan 0.000 0.453 176 Y N 7.683 127.997 120.300 0.023 0.000 2.480 176 Y HA 0.145 4.696 4.550 0.001 0.000 0.341 176 Y C 0.331 176.123 175.900 -0.180 0.000 1.031 176 Y CA -0.069 57.857 58.100 -0.290 0.000 1.295 176 Y CB 0.335 38.461 38.460 -0.557 0.000 1.162 176 Y HN 0.530 nan 8.280 nan 0.000 0.523 177 N N 5.714 123.999 118.700 -0.691 0.000 2.422 177 N HA 0.028 4.769 4.740 0.001 0.000 0.266 177 N C 0.630 175.652 175.510 -0.813 0.000 1.007 177 N CA 0.030 52.779 53.050 -0.503 0.000 0.941 177 N CB 1.047 39.491 38.487 -0.071 0.000 1.115 177 N HN 0.980 nan 8.380 nan 0.000 0.492 178 E N 2.505 122.412 120.200 -0.489 0.000 2.031 178 E HA -0.130 4.221 4.350 0.001 0.000 0.193 178 E C 1.473 177.961 176.600 -0.187 0.000 0.994 178 E CA 1.197 57.418 56.400 -0.298 0.000 0.800 178 E CB 0.289 29.948 29.700 -0.068 0.000 0.752 178 E HN 0.505 nan 8.360 nan 0.000 0.447 179 V N 1.959 121.805 119.914 -0.114 0.000 2.343 179 V HA -0.235 3.885 4.120 0.001 0.000 0.247 179 V C 1.419 177.475 176.094 -0.064 0.000 1.051 179 V CA 1.781 64.048 62.300 -0.054 0.000 1.036 179 V CB -0.430 31.387 31.823 -0.010 0.000 0.654 179 V HN 0.296 nan 8.190 nan 0.000 0.451 180 N N -0.364 118.282 118.700 -0.090 0.000 2.322 180 N HA 0.031 4.771 4.740 0.001 0.000 0.194 180 N C 0.678 176.087 175.510 -0.168 0.000 1.126 180 N CA 0.012 53.012 53.050 -0.082 0.000 0.845 180 N CB -0.059 38.429 38.487 0.002 0.000 0.976 180 N HN 0.550 nan 8.380 nan 0.000 0.475 181 Q N -0.381 119.281 119.800 -0.230 0.000 2.378 181 Q HA -0.173 4.168 4.340 0.001 0.000 0.296 181 Q C -0.775 175.117 176.000 -0.179 0.000 1.209 181 Q CA 0.748 56.459 55.803 -0.153 0.000 0.910 181 Q CB -1.917 26.811 28.738 -0.017 0.000 1.240 181 Q HN 0.212 nan 8.270 nan 0.000 0.499 182 T N 0.309 114.580 114.554 -0.473 0.000 2.779 182 T HA 0.394 4.745 4.350 0.001 0.000 0.280 182 T C -0.661 173.640 174.700 -0.664 0.000 0.987 182 T CA -0.464 61.323 62.100 -0.522 0.000 0.966 182 T CB 0.421 68.872 68.868 -0.695 0.000 0.933 182 T HN 0.060 nan 8.240 nan 0.000 0.442 183 Y N 2.735 122.761 120.300 -0.457 0.000 2.539 183 Y HA 0.234 4.784 4.550 0.001 0.000 0.352 183 Y C 0.051 175.734 175.900 -0.361 0.000 1.004 183 Y CA -0.628 57.246 58.100 -0.377 0.000 1.278 183 Y CB -0.110 37.934 38.460 -0.692 0.000 1.136 183 Y HN 0.570 nan 8.280 nan 0.000 0.528 184 Y N 2.711 123.014 120.300 0.005 0.000 2.486 184 Y HA 0.235 4.785 4.550 0.001 0.000 0.348 184 Y C 0.374 176.312 175.900 0.062 0.000 1.000 184 Y CA -0.728 57.373 58.100 0.001 0.000 1.253 184 Y CB 0.542 38.926 38.460 -0.127 0.000 1.140 184 Y HN 0.391 nan 8.280 nan 0.000 0.526 185 V N 6.225 126.268 119.914 0.214 0.000 2.508 185 V HA 0.088 4.208 4.120 0.001 0.000 0.281 185 V C 0.224 176.346 176.094 0.046 0.000 1.041 185 V CA -0.248 62.145 62.300 0.155 0.000 1.016 185 V CB 1.011 32.925 31.823 0.150 0.000 0.984 185 V HN 0.864 nan 8.190 nan 0.000 0.478 186 L N 4.260 125.517 121.223 0.057 0.000 2.470 186 L HA 0.618 4.959 4.340 0.001 0.000 0.219 186 L C 0.382 177.240 176.870 -0.020 0.000 1.071 186 L CA 1.099 55.944 54.840 0.008 0.000 0.850 186 L CB -0.071 42.063 42.059 0.126 0.000 1.040 186 L HN 0.942 nan 8.230 nan 0.000 0.475 187 D N -1.708 118.725 120.400 0.055 0.000 2.683 187 D HA 0.262 4.902 4.640 0.001 0.000 0.246 187 D C -1.733 174.557 176.300 -0.018 0.000 1.238 187 D CA -0.172 53.898 54.000 0.116 0.000 0.759 187 D CB 2.373 43.395 40.800 0.370 0.000 1.349 187 D HN -0.189 nan 8.370 nan 0.000 0.426 188 V N 2.955 122.813 119.914 -0.092 0.000 2.628 188 V HA 0.521 4.641 4.120 0.001 0.000 0.306 188 V C 0.684 176.575 176.094 -0.338 0.000 1.045 188 V CA -0.446 61.732 62.300 -0.203 0.000 0.905 188 V CB 1.584 33.238 31.823 -0.282 0.000 0.997 188 V HN 0.606 nan 8.190 nan 0.000 0.436 189 M N 4.080 123.440 119.600 -0.401 0.000 2.379 189 M HA 0.442 4.922 4.480 0.001 0.000 0.268 189 M C 0.280 176.376 176.300 -0.340 0.000 1.185 189 M CA 0.304 55.214 55.300 -0.649 0.000 1.121 189 M CB 0.152 32.161 32.600 -0.985 0.000 1.608 189 M HN 0.533 nan 8.290 nan 0.000 0.569 190 C N 2.192 121.427 119.300 -0.109 0.000 2.607 190 C HA 0.664 5.124 4.460 0.001 0.000 0.350 190 C C -1.848 173.220 174.990 0.130 0.000 1.101 190 C CA -0.554 58.530 59.018 0.109 0.000 1.282 190 C CB 1.073 28.896 27.740 0.138 0.000 1.825 190 C HN 0.704 nan 8.230 nan 0.000 0.460 191 W N 5.670 126.988 121.300 0.029 0.000 2.736 191 W HA 0.474 5.134 4.660 0.001 0.000 0.335 191 W C 0.524 177.136 176.519 0.155 0.000 1.059 191 W CA -0.762 56.598 57.345 0.025 0.000 1.226 191 W CB 1.094 30.558 29.460 0.006 0.000 1.416 191 W HN 0.970 nan 8.180 nan 0.000 0.505 192 R N 3.104 123.310 120.500 -0.489 0.000 3.211 192 R HA -0.254 4.086 4.340 0.001 0.000 0.240 192 R C 0.958 177.182 176.300 -0.125 0.000 0.915 192 R CA 1.675 57.613 56.100 -0.271 0.000 0.621 192 R CB -1.318 28.982 30.300 -0.000 0.000 1.008 192 R HN 1.080 nan 8.270 nan 0.000 0.471 193 G N -1.015 107.500 108.800 -0.475 0.000 2.162 193 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 193 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 193 G C -0.222 174.271 174.900 -0.679 0.000 0.976 193 G CA 0.516 45.041 45.100 -0.958 0.000 0.655 193 G HN 0.682 nan 8.290 nan 0.000 0.533 194 H N 0.533 119.542 119.070 -0.102 0.000 2.511 194 H HA 0.367 4.924 4.556 0.001 0.000 0.328 194 H C -2.619 172.807 175.328 0.163 0.000 1.044 194 H CA -1.833 54.229 56.048 0.024 0.000 1.212 194 H CB 2.059 31.833 29.762 0.020 0.000 1.428 194 H HN 0.115 nan 8.280 nan 0.000 0.483 195 P HA 0.034 nan 4.420 nan 0.000 0.271 195 P C -0.169 177.182 177.300 0.085 0.000 1.216 195 P CA 0.137 63.374 63.100 0.228 0.000 0.776 195 P CB 0.571 32.470 31.700 0.331 0.000 0.881 196 F N -0.264 119.574 119.950 -0.186 0.000 2.706 196 F HA 0.209 4.737 4.527 0.001 0.000 0.313 196 F C 1.518 177.186 175.800 -0.221 0.000 1.096 196 F CA 0.003 57.893 58.000 -0.185 0.000 1.219 196 F CB -0.001 38.895 39.000 -0.173 0.000 1.051 196 F HN 0.285 nan 8.300 nan 0.000 0.568 197 Y N 0.455 120.704 120.300 -0.084 0.000 2.151 197 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 197 Y C 1.742 177.421 175.900 -0.368 0.000 1.166 197 Y CA 1.246 59.156 58.100 -0.317 0.000 1.163 197 Y CB -0.422 37.369 38.460 -1.115 0.000 0.974 197 Y HN -0.051 nan 8.280 nan 0.000 0.511 198 D N -0.656 119.608 120.400 -0.226 0.000 2.358 198 D HA 0.014 4.655 4.640 0.001 0.000 0.241 198 D C -0.237 175.654 176.300 -0.682 0.000 1.094 198 D CA 0.425 54.143 54.000 -0.471 0.000 0.907 198 D CB -0.545 40.146 40.800 -0.181 0.000 0.893 198 D HN 0.167 nan 8.370 nan 0.000 0.528 199 C N 1.005 120.077 119.300 -0.381 0.000 2.391 199 C HA 0.335 4.795 4.460 0.001 0.000 0.339 199 C C 0.722 175.716 174.990 0.006 0.000 1.205 199 C CA -1.253 57.656 59.018 -0.182 0.000 1.937 199 C CB 1.425 29.201 27.740 0.059 0.000 2.341 199 C HN 0.205 nan 8.230 nan 0.000 0.516 200 Q N 0.738 120.592 119.800 0.089 0.000 2.428 200 Q HA 0.058 4.399 4.340 0.001 0.000 0.276 200 Q C 1.418 177.497 176.000 0.132 0.000 1.059 200 Q CA 0.589 56.486 55.803 0.157 0.000 0.923 200 Q CB 0.558 29.368 28.738 0.120 0.000 1.283 200 Q HN 0.966 nan 8.270 nan 0.000 0.447 201 T N -1.148 113.414 114.554 0.012 0.000 2.857 201 T HA -0.160 4.191 4.350 0.001 0.000 0.266 201 T C 1.281 175.770 174.700 -0.353 0.000 1.048 201 T CA 1.480 63.438 62.100 -0.237 0.000 1.139 201 T CB -0.128 68.479 68.868 -0.435 0.000 0.874 201 T HN 0.746 nan 8.240 nan 0.000 0.455 202 D N 0.623 120.928 120.400 -0.158 0.000 2.123 202 D HA -0.173 4.468 4.640 0.001 0.000 0.196 202 D C 1.853 178.267 176.300 0.190 0.000 0.992 202 D CA 1.095 55.096 54.000 0.002 0.000 0.833 202 D CB -1.088 39.740 40.800 0.046 0.000 0.954 202 D HN 0.506 nan 8.370 nan 0.000 0.455 203 F N 1.498 121.507 119.950 0.098 0.000 2.075 203 F HA -0.017 4.510 4.527 0.001 0.000 0.297 203 F C 2.637 178.642 175.800 0.342 0.000 1.113 203 F CA 1.382 59.516 58.000 0.225 0.000 1.218 203 F CB -0.171 38.908 39.000 0.130 0.000 0.984 203 F HN -0.225 nan 8.300 nan 0.000 0.472 204 R N -0.380 120.290 120.500 0.282 0.000 2.096 204 R HA -0.231 4.109 4.340 0.001 0.000 0.240 204 R C 2.507 178.929 176.300 0.204 0.000 1.139 204 R CA 2.290 58.517 56.100 0.213 0.000 0.952 204 R CB -1.040 29.388 30.300 0.213 0.000 0.854 204 R HN 0.368 nan 8.270 nan 0.000 0.436 205 F N -0.845 119.102 119.950 -0.006 0.000 2.134 205 F HA -0.292 4.236 4.527 0.001 0.000 0.299 205 F C 2.491 178.277 175.800 -0.022 0.000 1.097 205 F CA 0.758 58.733 58.000 -0.043 0.000 1.264 205 F CB -0.435 38.569 39.000 0.006 0.000 1.001 205 F HN 0.148 nan 8.300 nan 0.000 0.479 206 Y N 0.091 120.462 120.300 0.117 0.000 2.097 206 Y HA -0.342 4.208 4.550 0.001 0.000 0.282 206 Y C 2.504 178.323 175.900 -0.134 0.000 1.152 206 Y CA 1.753 59.850 58.100 -0.004 0.000 1.136 206 Y CB -1.037 37.406 38.460 -0.028 0.000 0.975 206 Y HN 0.202 nan 8.280 nan 0.000 0.498 207 W N 1.112 121.947 121.300 -0.775 0.000 2.342 207 W HA -0.329 4.331 4.660 0.001 0.000 0.297 207 W C 2.320 178.347 176.519 -0.820 0.000 1.213 207 W CA 2.133 58.935 57.345 -0.905 0.000 1.251 207 W CB -0.371 28.690 29.460 -0.664 0.000 1.136 207 W HN 0.333 nan 8.180 nan 0.000 0.526 208 M N -0.228 119.037 119.600 -0.559 0.000 2.086 208 M HA -0.252 4.229 4.480 0.001 0.000 0.261 208 M C 1.507 177.355 176.300 -0.752 0.000 1.067 208 M CA 2.053 56.936 55.300 -0.695 0.000 1.116 208 M CB -0.580 31.644 32.600 -0.627 0.000 1.348 208 M HN -0.064 nan 8.290 nan 0.000 0.407 209 H N -1.214 117.578 119.070 -0.464 0.000 2.539 209 H HA 0.085 4.641 4.556 0.001 0.000 0.267 209 H C 1.909 176.971 175.328 -0.442 0.000 0.982 209 H CA 0.835 56.657 56.048 -0.377 0.000 1.146 209 H CB 0.210 29.815 29.762 -0.260 0.000 1.382 209 H HN 0.480 nan 8.280 nan 0.000 0.577 210 S N -0.879 114.465 115.700 -0.593 0.000 2.514 210 S HA 0.056 4.527 4.470 0.001 0.000 0.223 210 S C 1.647 175.851 174.600 -0.660 0.000 1.046 210 S CA -0.159 57.680 58.200 -0.602 0.000 0.914 210 S CB 0.432 63.166 63.200 -0.777 0.000 0.807 210 S HN 0.003 nan 8.310 nan 0.000 0.497 211 K N 1.894 121.741 120.400 -0.923 0.000 2.128 211 K HA 0.440 4.760 4.320 0.001 0.000 0.202 211 K C 1.869 178.098 176.600 -0.620 0.000 1.050 211 K CA 0.673 56.390 56.287 -0.950 0.000 0.966 211 K CB -0.875 30.630 32.500 -1.658 0.000 0.759 211 K HN 0.310 nan 8.250 nan 0.000 0.454 212 L N 0.853 121.727 121.223 -0.581 0.000 2.017 212 L HA -0.127 4.213 4.340 0.001 0.000 0.208 212 L C -0.761 176.021 176.870 -0.148 0.000 1.073 212 L CA 1.335 56.004 54.840 -0.286 0.000 0.745 212 L CB -1.322 40.600 42.059 -0.229 0.000 0.894 212 L HN 0.084 nan 8.230 nan 0.000 0.432 213 P HA -0.165 nan 4.420 nan 0.000 0.222 213 P C 0.291 177.542 177.300 -0.081 0.000 1.142 213 P CA 1.306 64.350 63.100 -0.093 0.000 0.788 213 P CB 0.100 31.737 31.700 -0.105 0.000 0.767 214 E N -0.381 119.755 120.200 -0.108 0.000 3.898 214 E HA 0.148 4.498 4.350 0.001 0.000 0.219 214 E C -0.815 175.768 176.600 -0.028 0.000 1.207 214 E CA -0.118 56.243 56.400 -0.065 0.000 1.240 214 E CB -0.210 29.445 29.700 -0.076 0.000 1.239 214 E HN -0.132 nan 8.360 nan 0.000 0.422 215 E N 1.306 121.509 120.200 0.006 0.000 2.145 215 E HA 0.123 4.473 4.350 0.001 0.000 0.262 215 E C 0.489 177.106 176.600 0.029 0.000 0.883 215 E CA -0.345 56.084 56.400 0.049 0.000 0.748 215 E CB 1.325 31.090 29.700 0.108 0.000 1.140 215 E HN 0.448 nan 8.360 nan 0.000 0.417 216 E N 3.055 123.267 120.200 0.020 0.000 2.965 216 E HA -0.314 4.037 4.350 0.001 0.000 0.215 216 E C 0.296 176.909 176.600 0.021 0.000 0.862 216 E CA 2.384 58.793 56.400 0.016 0.000 1.372 216 E CB -0.325 29.384 29.700 0.015 0.000 1.425 216 E HN 0.608 nan 8.360 nan 0.000 0.458 217 G N -0.693 108.126 108.800 0.032 0.000 4.864 217 G HA2 0.317 4.278 3.960 0.001 0.000 0.280 217 G HA3 0.317 4.278 3.960 0.001 0.000 0.280 217 G C 0.374 175.317 174.900 0.071 0.000 1.239 217 G CA 0.058 45.183 45.100 0.041 0.000 0.951 217 G HN 0.272 nan 8.290 nan 0.000 0.583 218 L N 0.924 122.198 121.223 0.084 0.000 2.079 218 L HA 0.121 4.461 4.340 0.001 0.000 0.210 218 L C 2.315 179.300 176.870 0.192 0.000 1.081 218 L CA 2.347 57.272 54.840 0.142 0.000 0.752 218 L CB -0.170 41.959 42.059 0.116 0.000 0.896 218 L HN 0.242 nan 8.230 nan 0.000 0.433 219 G N -1.223 107.650 108.800 0.122 0.000 3.210 219 G HA2 0.041 4.001 3.960 0.001 0.000 0.220 219 G HA3 0.041 4.001 3.960 0.001 0.000 0.220 219 G C 0.292 175.230 174.900 0.063 0.000 1.200 219 G CA -0.118 45.040 45.100 0.096 0.000 0.834 219 G HN 0.246 nan 8.290 nan 0.000 0.524 220 E N -0.080 120.161 120.200 0.069 0.000 2.317 220 E HA 0.299 4.650 4.350 0.001 0.000 0.270 220 E C -0.919 175.701 176.600 0.032 0.000 0.885 220 E CA -0.728 55.694 56.400 0.037 0.000 0.760 220 E CB 2.207 31.923 29.700 0.028 0.000 1.227 220 E HN 0.084 nan 8.360 nan 0.000 0.434 221 K N 1.303 121.702 120.400 -0.002 0.000 2.248 221 K HA 0.415 4.736 4.320 0.001 0.000 0.281 221 K C -0.763 175.820 176.600 -0.029 0.000 1.054 221 K CA 0.133 56.401 56.287 -0.033 0.000 0.903 221 K CB 0.816 33.272 32.500 -0.074 0.000 1.077 221 K HN 0.377 nan 8.250 nan 0.000 0.474 222 T N 2.274 116.814 114.554 -0.023 0.000 2.816 222 T HA 0.135 4.485 4.350 0.001 0.000 0.299 222 T C 0.432 175.124 174.700 -0.014 0.000 1.230 222 T CA -0.721 61.373 62.100 -0.011 0.000 1.007 222 T CB 1.558 70.433 68.868 0.012 0.000 1.289 222 T HN 0.683 nan 8.240 nan 0.000 0.508 223 K N 0.629 121.026 120.400 -0.006 0.000 2.097 223 K HA 0.038 4.359 4.320 0.001 0.000 0.205 223 K C 1.920 178.535 176.600 0.026 0.000 1.050 223 K CA 1.348 57.635 56.287 -0.000 0.000 0.938 223 K CB -0.177 32.323 32.500 0.001 0.000 0.718 223 K HN 0.368 nan 8.250 nan 0.000 0.442 224 L N 0.730 121.974 121.223 0.035 0.000 2.395 224 L HA 0.023 4.363 4.340 0.001 0.000 0.218 224 L C -0.020 176.909 176.870 0.097 0.000 1.130 224 L CA 1.096 55.969 54.840 0.055 0.000 0.826 224 L CB 0.028 42.109 42.059 0.036 0.000 0.941 224 L HN 0.179 nan 8.230 nan 0.000 0.451 225 N N -1.378 117.379 118.700 0.095 0.000 2.711 225 N HA 0.257 4.998 4.740 0.001 0.000 0.263 225 N C -2.205 173.363 175.510 0.096 0.000 1.667 225 N CA -1.284 51.859 53.050 0.156 0.000 0.785 225 N CB 0.817 39.391 38.487 0.145 0.000 1.231 225 N HN -0.146 nan 8.380 nan 0.000 0.503 226 P HA -0.034 nan 4.420 nan 0.000 0.218 226 P C -0.635 176.355 177.300 -0.517 0.000 1.148 226 P CA 1.233 64.166 63.100 -0.278 0.000 0.822 226 P CB 0.077 31.549 31.700 -0.380 0.000 0.784 227 F N -0.303 119.659 119.950 0.020 0.000 2.458 227 F HA 0.323 4.850 4.527 0.001 0.000 0.336 227 F C 0.925 176.756 175.800 0.052 0.000 1.114 227 F CA -1.064 56.911 58.000 -0.041 0.000 0.987 227 F CB 1.239 40.128 39.000 -0.185 0.000 1.130 227 F HN -0.479 nan 8.300 nan 0.000 0.458 228 K N 3.438 123.896 120.400 0.098 0.000 2.205 228 K HA 0.436 4.757 4.320 0.001 0.000 0.279 228 K C -1.281 175.308 176.600 -0.019 0.000 1.027 228 K CA -0.350 55.990 56.287 0.089 0.000 0.932 228 K CB 1.021 33.516 32.500 -0.008 0.000 1.032 228 K HN 0.434 nan 8.250 nan 0.000 0.466 229 F N 1.600 121.603 119.950 0.087 0.000 2.427 229 F HA 0.326 4.854 4.527 0.001 0.000 0.346 229 F C -0.132 175.671 175.800 0.005 0.000 1.120 229 F CA -0.955 57.088 58.000 0.072 0.000 1.033 229 F CB 1.612 40.680 39.000 0.114 0.000 1.126 229 F HN 0.046 nan 8.300 nan 0.000 0.462 230 V N 2.627 122.588 119.914 0.079 0.000 2.577 230 V HA 0.566 4.686 4.120 0.001 0.000 0.303 230 V C 0.185 176.383 176.094 0.174 0.000 1.042 230 V CA -1.028 61.329 62.300 0.095 0.000 0.872 230 V CB 1.821 33.671 31.823 0.045 0.000 0.998 230 V HN 0.877 nan 8.190 nan 0.000 0.423 231 G N 4.137 113.022 108.800 0.142 0.000 2.406 231 G HA2 0.510 4.470 3.960 0.001 0.000 0.251 231 G HA3 0.510 4.470 3.960 0.001 0.000 0.251 231 G C -0.471 174.604 174.900 0.291 0.000 1.271 231 G CA -0.348 44.809 45.100 0.095 0.000 0.859 231 G HN 0.607 nan 8.290 nan 0.000 0.540 232 L N 1.542 122.885 121.223 0.200 0.000 2.395 232 L HA 0.283 4.624 4.340 0.001 0.000 0.269 232 L C 0.913 177.834 176.870 0.084 0.000 1.133 232 L CA -0.480 54.455 54.840 0.158 0.000 0.812 232 L CB 0.891 42.965 42.059 0.024 0.000 1.125 232 L HN 0.405 nan 8.230 nan 0.000 0.452 233 K N 1.898 122.256 120.400 -0.071 0.000 2.237 233 K HA 0.203 4.524 4.320 0.001 0.000 0.270 233 K C -0.536 175.728 176.600 -0.560 0.000 1.015 233 K CA -0.440 55.580 56.287 -0.445 0.000 0.949 233 K CB 0.623 32.846 32.500 -0.462 0.000 0.976 233 K HN 0.645 nan 8.250 nan 0.000 0.472 234 N N 0.590 118.884 118.700 -0.677 0.000 2.362 234 N HA 0.576 5.316 4.740 0.001 0.000 0.299 234 N C -1.192 173.902 175.510 -0.693 0.000 1.170 234 N CA -0.665 52.107 53.050 -0.463 0.000 0.825 234 N CB 0.884 39.333 38.487 -0.064 0.000 1.299 234 N HN 0.269 nan 8.380 nan 0.000 0.502 235 F N -1.872 118.146 119.950 0.113 0.000 2.626 235 F HA 0.612 5.140 4.527 0.001 0.000 0.311 235 F C -2.283 173.602 175.800 0.142 0.000 1.088 235 F CA -2.069 55.996 58.000 0.109 0.000 0.949 235 F CB 1.827 40.886 39.000 0.097 0.000 1.322 235 F HN 0.316 nan 8.300 nan 0.000 0.461 236 P HA 0.031 nan 4.420 nan 0.000 0.271 236 P C -0.176 177.282 177.300 0.264 0.000 1.233 236 P CA -0.096 63.154 63.100 0.251 0.000 0.789 236 P CB 0.922 32.737 31.700 0.191 0.000 0.951 237 C N -0.486 118.965 119.300 0.252 0.000 3.000 237 C HA 0.109 4.569 4.460 0.001 0.000 0.286 237 C C 1.165 176.254 174.990 0.165 0.000 1.343 237 C CA 0.185 59.358 59.018 0.258 0.000 1.742 237 C CB -1.589 26.348 27.740 0.330 0.000 2.200 237 C HN 0.629 nan 8.230 nan 0.000 0.621 238 T N -0.171 114.466 114.554 0.137 0.000 2.937 238 T HA 0.059 4.409 4.350 0.001 0.000 0.316 238 T C -1.411 173.335 174.700 0.076 0.000 1.079 238 T CA -0.310 61.846 62.100 0.094 0.000 1.131 238 T CB 0.468 69.387 68.868 0.085 0.000 1.000 238 T HN 0.082 nan 8.240 nan 0.000 0.549 239 P HA -0.108 nan 4.420 nan 0.000 0.216 239 P C 1.556 178.876 177.300 0.034 0.000 1.153 239 P CA 1.195 64.317 63.100 0.037 0.000 0.858 239 P CB 0.100 31.814 31.700 0.024 0.000 0.789 240 E N -0.621 119.598 120.200 0.032 0.000 2.047 240 E HA -0.146 4.204 4.350 0.001 0.000 0.191 240 E C 2.188 178.801 176.600 0.021 0.000 0.987 240 E CA 1.323 57.737 56.400 0.023 0.000 0.799 240 E CB -0.744 28.969 29.700 0.022 0.000 0.752 240 E HN 0.173 nan 8.360 nan 0.000 0.449 241 S N 1.197 116.920 115.700 0.040 0.000 2.359 241 S HA -0.183 4.287 4.470 0.001 0.000 0.223 241 S C 2.140 176.749 174.600 0.015 0.000 1.039 241 S CA 1.064 59.287 58.200 0.039 0.000 1.042 241 S CB -0.335 62.921 63.200 0.094 0.000 0.915 241 S HN 0.185 nan 8.310 nan 0.000 0.439 242 L N 0.637 121.890 121.223 0.050 0.000 2.081 242 L HA -0.177 4.163 4.340 0.001 0.000 0.212 242 L C 2.844 179.721 176.870 0.012 0.000 1.080 242 L CA 1.358 56.230 54.840 0.053 0.000 0.754 242 L CB -0.858 41.257 42.059 0.093 0.000 0.893 242 L HN 0.490 nan 8.230 nan 0.000 0.433 243 C N -0.344 118.959 119.300 0.005 0.000 2.440 243 C HA -0.141 4.319 4.460 0.001 0.000 0.278 243 C C 2.423 177.392 174.990 -0.034 0.000 1.295 243 C CA 0.532 59.545 59.018 -0.008 0.000 1.738 243 C CB -0.741 26.997 27.740 -0.004 0.000 1.987 243 C HN 0.552 nan 8.230 nan 0.000 0.492 244 D N 0.597 120.965 120.400 -0.054 0.000 2.103 244 D HA -0.110 4.530 4.640 0.001 0.000 0.199 244 D C 2.290 178.497 176.300 -0.155 0.000 0.978 244 D CA 1.650 55.594 54.000 -0.093 0.000 0.829 244 D CB -0.758 39.987 40.800 -0.091 0.000 0.981 244 D HN 0.448 nan 8.370 nan 0.000 0.464 245 V N 0.014 119.798 119.914 -0.217 0.000 2.626 245 V HA -0.112 4.009 4.120 0.001 0.000 0.252 245 V C 1.930 177.991 176.094 -0.054 0.000 1.067 245 V CA 1.086 63.205 62.300 -0.302 0.000 1.081 245 V CB -0.496 31.015 31.823 -0.519 0.000 0.686 245 V HN 0.035 nan 8.190 nan 0.000 0.468 246 L N 0.967 122.166 121.223 -0.040 0.000 2.552 246 L HA 0.213 4.554 4.340 0.001 0.000 0.227 246 L C 1.948 178.821 176.870 0.005 0.000 1.146 246 L CA 1.713 56.558 54.840 0.008 0.000 0.858 246 L CB -0.402 41.659 42.059 0.004 0.000 0.969 246 L HN 0.502 nan 8.230 nan 0.000 0.451 247 S N -1.664 114.014 115.700 -0.037 0.000 2.629 247 S HA 0.314 4.785 4.470 0.001 0.000 0.236 247 S C 0.664 175.201 174.600 -0.106 0.000 1.010 247 S CA -0.368 57.801 58.200 -0.053 0.000 0.981 247 S CB 0.115 63.282 63.200 -0.056 0.000 0.919 247 S HN 0.192 nan 8.310 nan 0.000 0.514 248 M N 1.944 121.447 119.600 -0.163 0.000 2.198 248 M HA 0.213 4.693 4.480 0.001 0.000 0.315 248 M C -0.553 175.508 176.300 -0.399 0.000 1.134 248 M CA 0.179 55.256 55.300 -0.373 0.000 1.171 248 M CB 0.339 32.516 32.600 -0.706 0.000 1.413 248 M HN -0.032 nan 8.290 nan 0.000 0.467 249 D N 1.087 121.187 120.400 -0.501 0.000 2.217 249 D HA 0.443 5.083 4.640 0.001 0.000 0.243 249 D C -1.296 174.609 176.300 -0.657 0.000 1.054 249 D CA 0.081 53.840 54.000 -0.401 0.000 0.838 249 D CB 0.985 41.643 40.800 -0.237 0.000 1.162 249 D HN 0.217 nan 8.370 nan 0.000 0.472 250 F N 1.755 121.512 119.950 -0.321 0.000 2.508 250 F HA 0.287 4.815 4.527 0.001 0.000 0.325 250 F C -1.077 174.352 175.800 -0.618 0.000 1.090 250 F CA -1.832 55.803 58.000 -0.608 0.000 0.945 250 F CB 1.755 40.156 39.000 -0.998 0.000 1.156 250 F HN 0.152 nan 8.300 nan 0.000 0.463 251 P HA -0.073 nan 4.420 nan 0.000 0.236 251 P C -0.703 176.591 177.300 -0.010 0.000 1.172 251 P CA 1.075 64.105 63.100 -0.117 0.000 0.759 251 P CB -0.429 31.322 31.700 0.085 0.000 0.843 252 F N -1.973 118.013 119.950 0.059 0.000 2.692 252 F HA 0.577 5.104 4.527 0.001 0.000 0.320 252 F C -0.341 175.465 175.800 0.010 0.000 1.123 252 F CA -1.949 56.051 58.000 -0.000 0.000 0.961 252 F CB 0.649 39.566 39.000 -0.139 0.000 1.383 252 F HN -0.384 nan 8.300 nan 0.000 0.483 253 E N 1.295 121.668 120.200 0.288 0.000 2.324 253 E HA 0.362 4.712 4.350 0.001 0.000 0.271 253 E C -0.874 175.900 176.600 0.290 0.000 1.028 253 E CA -0.615 55.906 56.400 0.203 0.000 0.890 253 E CB 1.386 31.164 29.700 0.129 0.000 1.004 253 E HN 0.392 nan 8.360 nan 0.000 0.431 254 V N 3.491 123.524 119.914 0.198 0.000 2.530 254 V HA -0.049 4.072 4.120 0.001 0.000 0.282 254 V C 0.783 176.932 176.094 0.092 0.000 1.048 254 V CA 0.169 62.558 62.300 0.150 0.000 0.997 254 V CB 1.243 33.082 31.823 0.027 0.000 0.987 254 V HN 0.782 nan 8.190 nan 0.000 0.477 255 D N 2.637 123.084 120.400 0.078 0.000 2.414 255 D HA 0.264 4.905 4.640 0.001 0.000 0.237 255 D C 0.659 176.992 176.300 0.054 0.000 0.975 255 D CA 1.523 55.604 54.000 0.135 0.000 0.917 255 D CB 0.910 41.842 40.800 0.219 0.000 1.061 255 D HN 0.716 nan 8.370 nan 0.000 0.480 256 G N -0.764 107.992 108.800 -0.074 0.000 2.561 256 G HA2 0.507 4.467 3.960 0.001 0.000 0.310 256 G HA3 0.507 4.467 3.960 0.001 0.000 0.310 256 G C -1.837 172.798 174.900 -0.441 0.000 1.292 256 G CA -0.687 44.072 45.100 -0.568 0.000 0.811 256 G HN 0.100 nan 8.290 nan 0.000 0.482 257 L N 0.361 121.225 121.223 -0.598 0.000 2.362 257 L HA 0.594 4.934 4.340 0.001 0.000 0.275 257 L C -0.572 176.130 176.870 -0.281 0.000 0.998 257 L CA -0.693 53.917 54.840 -0.383 0.000 0.820 257 L CB 2.064 43.866 42.059 -0.428 0.000 1.270 257 L HN 0.256 nan 8.230 nan 0.000 0.415 258 L N 2.796 123.982 121.223 -0.062 0.000 2.309 258 L HA 0.506 4.847 4.340 0.001 0.000 0.282 258 L C -1.059 175.804 176.870 -0.012 0.000 1.036 258 L CA -0.334 54.600 54.840 0.156 0.000 0.806 258 L CB 1.455 43.737 42.059 0.372 0.000 1.220 258 L HN 0.380 nan 8.230 nan 0.000 0.429 259 F N 1.992 122.128 119.950 0.309 0.000 2.402 259 F HA 0.407 4.934 4.527 0.001 0.000 0.355 259 F C -0.363 175.786 175.800 0.582 0.000 1.123 259 F CA -0.484 57.793 58.000 0.460 0.000 1.021 259 F CB 0.856 40.039 39.000 0.305 0.000 1.160 259 F HN 0.218 nan 8.300 nan 0.000 0.451 260 Y N 1.239 121.902 120.300 0.606 0.000 2.330 260 Y HA 0.262 4.812 4.550 0.001 0.000 0.336 260 Y C 0.253 176.094 175.900 -0.098 0.000 1.036 260 Y CA -0.801 57.454 58.100 0.259 0.000 1.125 260 Y CB 0.938 39.452 38.460 0.088 0.000 1.194 260 Y HN 0.527 nan 8.280 nan 0.000 0.469 261 H N 2.721 121.319 119.070 -0.787 0.000 2.848 261 H HA 0.097 4.653 4.556 0.001 0.000 0.317 261 H C 0.847 175.891 175.328 -0.474 0.000 1.046 261 H CA 0.178 55.472 56.048 -1.256 0.000 1.470 261 H CB 0.978 29.961 29.762 -1.298 0.000 1.483 261 H HN 0.678 nan 8.280 nan 0.000 0.548 262 K N 2.438 122.484 120.400 -0.591 0.000 2.211 262 K HA -0.170 4.151 4.320 0.001 0.000 0.204 262 K C 1.249 177.814 176.600 -0.059 0.000 1.047 262 K CA 1.661 57.802 56.287 -0.242 0.000 0.935 262 K CB 0.216 32.595 32.500 -0.203 0.000 0.728 262 K HN 0.741 nan 8.250 nan 0.000 0.452 263 Q N -0.366 119.516 119.800 0.137 0.000 2.319 263 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 263 Q C -0.292 175.778 176.000 0.117 0.000 0.896 263 Q CA 0.139 56.038 55.803 0.159 0.000 0.942 263 Q CB 0.897 29.745 28.738 0.183 0.000 1.083 263 Q HN 0.081 nan 8.270 nan 0.000 0.510 264 T N 1.703 116.309 114.554 0.086 0.000 2.851 264 T HA 0.085 4.435 4.350 0.001 0.000 0.298 264 T C -0.096 174.724 174.700 0.201 0.000 0.977 264 T CA -0.280 61.844 62.100 0.041 0.000 1.126 264 T CB 0.439 69.302 68.868 -0.009 0.000 0.916 264 T HN 0.146 nan 8.240 nan 0.000 0.529 265 H N 1.060 120.151 119.070 0.034 0.000 2.703 265 H HA 0.137 4.693 4.556 0.001 0.000 0.377 265 H C -0.386 175.010 175.328 0.113 0.000 1.392 265 H CA -0.578 55.518 56.048 0.080 0.000 1.458 265 H CB 0.073 29.879 29.762 0.072 0.000 1.529 265 H HN 0.569 nan 8.280 nan 0.000 0.619 266 Y N 1.069 121.491 120.300 0.204 0.000 2.425 266 Y HA 0.247 4.797 4.550 0.001 0.000 0.347 266 Y C -0.312 175.739 175.900 0.250 0.000 0.976 266 Y CA -0.526 57.705 58.100 0.218 0.000 1.190 266 Y CB 0.276 38.844 38.460 0.180 0.000 1.136 266 Y HN 0.497 nan 8.280 nan 0.000 0.517 267 S N 7.395 123.084 115.700 -0.018 0.000 2.659 267 S HA 0.592 5.063 4.470 0.001 0.000 0.312 267 S C -3.119 171.487 174.600 0.010 0.000 1.114 267 S CA -1.877 56.382 58.200 0.099 0.000 1.063 267 S CB 1.785 65.031 63.200 0.077 0.000 0.996 267 S HN 0.373 nan 8.310 nan 0.000 0.478 268 P HA 0.504 nan 4.420 nan 0.000 0.268 268 P C 0.787 178.113 177.300 0.043 0.000 1.208 268 P CA 0.999 64.183 63.100 0.141 0.000 0.777 268 P CB 0.169 31.992 31.700 0.204 0.000 0.875 269 G N 0.688 109.503 108.800 0.025 0.000 2.603 269 G HA2 0.080 4.040 3.960 0.001 0.000 0.686 269 G HA3 0.080 4.040 3.960 0.001 0.000 0.686 269 G C -0.418 174.461 174.900 -0.034 0.000 1.286 269 G CA -0.300 44.797 45.100 -0.006 0.000 0.871 269 G HN 0.736 nan 8.290 nan 0.000 0.568 270 S N -1.186 114.491 115.700 -0.038 0.000 2.592 270 S HA 0.805 5.276 4.470 0.001 0.000 0.271 270 S C 0.289 174.863 174.600 -0.043 0.000 1.326 270 S CA 0.790 58.960 58.200 -0.050 0.000 1.024 270 S CB 2.013 65.184 63.200 -0.048 0.000 0.921 270 S HN 2.285 nan 8.310 nan 0.000 0.527 271 T N 0.599 115.127 114.554 -0.045 0.000 2.889 271 T HA 0.551 4.901 4.350 0.001 0.000 0.315 271 T C -2.718 171.983 174.700 0.001 0.000 1.291 271 T CA -1.522 60.561 62.100 -0.029 0.000 1.028 271 T CB 1.706 70.544 68.868 -0.051 0.000 1.235 271 T HN 0.379 nan 8.240 nan 0.000 0.491 272 P HA 0.229 nan 4.420 nan 0.000 0.236 272 P C 1.518 178.918 177.300 0.167 0.000 1.177 272 P CA 0.279 63.433 63.100 0.091 0.000 0.773 272 P CB 0.029 31.778 31.700 0.082 0.000 0.878 273 L N -0.578 120.688 121.223 0.072 0.000 2.465 273 L HA 0.020 4.361 4.340 0.001 0.000 0.224 273 L C 1.132 178.025 176.870 0.039 0.000 1.145 273 L CA 0.413 55.265 54.840 0.021 0.000 0.834 273 L CB -0.132 41.858 42.059 -0.114 0.000 0.944 273 L HN -0.069 nan 8.230 nan 0.000 0.451 274 V N -2.459 117.493 119.914 0.064 0.000 2.789 274 V HA 0.900 5.020 4.120 0.001 0.000 0.311 274 V C -0.250 175.953 176.094 0.181 0.000 1.073 274 V CA -0.376 61.965 62.300 0.068 0.000 0.921 274 V CB 1.712 33.221 31.823 -0.524 0.000 1.009 274 V HN -0.032 nan 8.190 nan 0.000 0.426 275 G N 4.355 113.353 108.800 0.330 0.000 2.481 275 G HA2 0.592 4.552 3.960 0.001 0.000 0.315 275 G HA3 0.592 4.552 3.960 0.001 0.000 0.315 275 G C -1.601 173.542 174.900 0.405 0.000 1.231 275 G CA -0.760 44.519 45.100 0.298 0.000 0.968 275 G HN 1.103 nan 8.290 nan 0.000 0.482 276 W N 3.052 124.387 121.300 0.059 0.000 2.587 276 W HA 0.676 5.336 4.660 0.001 0.000 0.324 276 W C -2.271 174.324 176.519 0.127 0.000 1.040 276 W CA -0.781 56.537 57.345 -0.045 0.000 1.222 276 W CB 1.829 31.029 29.460 -0.433 0.000 1.381 276 W HN 0.295 nan 8.180 nan 0.000 0.483 277 L N 5.933 126.928 121.223 -0.380 0.000 2.388 277 L HA 0.535 4.875 4.340 0.001 0.000 0.264 277 L C 0.101 176.541 176.870 -0.716 0.000 0.998 277 L CA -0.954 53.736 54.840 -0.250 0.000 0.817 277 L CB 1.696 43.809 42.059 0.089 0.000 1.338 277 L HN 0.408 nan 8.230 nan 0.000 0.414 278 R N 2.951 123.182 120.500 -0.449 0.000 2.560 278 R HA 0.331 4.671 4.340 0.001 0.000 0.270 278 R C -1.717 174.267 176.300 -0.526 0.000 1.074 278 R CA -2.212 53.542 56.100 -0.577 0.000 1.140 278 R CB -0.013 29.847 30.300 -0.733 0.000 1.073 278 R HN 0.330 nan 8.270 nan 0.000 0.527 279 P HA -0.138 nan 4.420 nan 0.000 0.215 279 P C 0.896 178.114 177.300 -0.137 0.000 1.153 279 P CA 1.477 64.463 63.100 -0.190 0.000 0.853 279 P CB -0.178 31.483 31.700 -0.066 0.000 0.788 280 Y N -2.147 118.153 120.300 0.001 0.000 2.569 280 Y HA -0.002 4.549 4.550 0.001 0.000 0.293 280 Y C 1.912 177.808 175.900 -0.006 0.000 1.144 280 Y CA 0.562 58.662 58.100 -0.000 0.000 1.321 280 Y CB -1.800 36.662 38.460 0.002 0.000 0.982 280 Y HN -0.078 nan 8.280 nan 0.000 0.558 281 M N -0.373 119.106 119.600 -0.202 0.000 2.388 281 M HA -0.057 4.424 4.480 0.001 0.000 0.265 281 M C 1.880 178.160 176.300 -0.033 0.000 1.088 281 M CA 0.661 55.908 55.300 -0.087 0.000 1.134 281 M CB -0.244 32.270 32.600 -0.143 0.000 1.384 281 M HN 0.226 nan 8.290 nan 0.000 0.447 282 V N 0.794 120.692 119.914 -0.027 0.000 2.255 282 V HA -0.272 3.848 4.120 0.001 0.000 0.247 282 V C 2.598 178.696 176.094 0.007 0.000 1.051 282 V CA 2.380 64.686 62.300 0.010 0.000 1.018 282 V CB -1.192 30.653 31.823 0.036 0.000 0.641 282 V HN 0.618 nan 8.190 nan 0.000 0.445 283 S N 0.214 115.923 115.700 0.016 0.000 2.440 283 S HA -0.242 4.228 4.470 0.001 0.000 0.238 283 S C 1.475 176.078 174.600 0.005 0.000 1.010 283 S CA 1.677 59.886 58.200 0.015 0.000 0.972 283 S CB -0.571 62.645 63.200 0.025 0.000 0.774 283 S HN 0.689 nan 8.310 nan 0.000 0.501 284 D N 1.872 122.272 120.400 0.002 0.000 2.110 284 D HA 0.022 4.662 4.640 0.001 0.000 0.202 284 D C 0.851 177.136 176.300 -0.025 0.000 0.975 284 D CA 0.808 54.800 54.000 -0.012 0.000 0.839 284 D CB -0.568 40.220 40.800 -0.019 0.000 0.996 284 D HN 0.409 nan 8.370 nan 0.000 0.464 285 V N 1.542 121.436 119.914 -0.033 0.000 2.008 285 V HA 0.193 4.313 4.120 0.001 0.000 0.262 285 V C 0.482 176.546 176.094 -0.050 0.000 1.580 285 V CA 0.100 62.370 62.300 -0.049 0.000 1.515 285 V CB -1.080 30.701 31.823 -0.069 0.000 1.474 285 V HN 0.166 nan 8.190 nan 0.000 0.504 286 L N 0.520 121.722 121.223 -0.034 0.000 2.524 286 L HA -0.064 4.276 4.340 0.001 0.000 0.469 286 L C 0.840 177.702 176.870 -0.014 0.000 0.756 286 L CA 0.742 55.565 54.840 -0.029 0.000 2.444 286 L CB -1.750 40.282 42.059 -0.045 0.000 1.151 286 L HN 0.686 nan 8.230 nan 0.000 0.566 350 S N 2.942 118.684 115.700 0.070 0.000 2.503 350 S HA 0.595 5.066 4.470 0.001 0.000 0.301 350 S C -1.469 173.108 174.600 -0.038 0.000 1.087 350 S CA -0.781 57.425 58.200 0.010 0.000 1.042 350 S CB 1.998 65.199 63.200 0.002 0.000 1.043 350 S HN 0.485 nan 8.310 nan 0.000 0.489 351 P HA -0.205 nan 4.420 nan 0.000 0.299 351 P C -0.812 176.378 177.300 -0.183 0.000 1.964 351 P CA 0.550 63.599 63.100 -0.086 0.000 1.762 351 P CB -0.446 31.227 31.700 -0.045 0.000 0.246 352 D N 0.989 121.312 120.400 -0.128 0.000 2.474 352 D HA -0.030 4.610 4.640 0.001 0.000 0.232 352 D C 0.402 176.649 176.300 -0.089 0.000 1.177 352 D CA 0.774 54.713 54.000 -0.100 0.000 0.876 352 D CB -0.113 40.686 40.800 -0.001 0.000 1.208 352 D HN 0.694 nan 8.370 nan 0.000 0.464 353 H N -1.900 117.172 119.070 0.003 0.000 2.894 353 H HA 0.511 5.067 4.556 0.001 0.000 0.367 353 H C -2.650 172.679 175.328 0.001 0.000 1.144 353 H CA -1.936 54.113 56.048 0.002 0.000 1.180 353 H CB 0.516 30.277 29.762 -0.001 0.000 1.758 353 H HN 0.165 nan 8.280 nan 0.000 0.541 354 P HA 0.133 nan 4.420 nan 0.000 0.271 354 P C 0.904 178.208 177.300 0.005 0.000 1.216 354 P CA -0.227 62.902 63.100 0.049 0.000 0.776 354 P CB 1.099 32.823 31.700 0.040 0.000 0.881 355 G N 0.207 109.007 108.800 -0.001 0.000 2.595 355 G HA2 0.005 3.965 3.960 0.001 0.000 0.213 355 G HA3 0.005 3.965 3.960 0.001 0.000 0.213 355 G C -0.043 174.851 174.900 -0.010 0.000 1.141 355 G CA 0.070 45.160 45.100 -0.017 0.000 0.806 355 G HN 0.575 nan 8.290 nan 0.000 0.530 356 C N 1.712 121.012 119.300 -0.000 0.000 2.255 356 C HA 0.501 4.961 4.460 0.001 0.000 0.326 356 C C 0.898 175.890 174.990 0.005 0.000 1.258 356 C CA -0.898 58.120 59.018 0.001 0.000 1.676 356 C CB -0.057 27.685 27.740 0.003 0.000 2.314 356 C HN 0.482 nan 8.230 nan 0.000 0.509 357 L N 1.348 122.572 121.223 0.002 0.000 3.036 357 L HA 0.440 4.780 4.340 0.001 0.000 0.237 357 L C 0.369 177.243 176.870 0.006 0.000 1.319 357 L CA -0.006 54.837 54.840 0.007 0.000 1.112 357 L CB -0.906 41.156 42.059 0.005 0.000 1.480 357 L HN 0.576 nan 8.230 nan 0.000 0.506 358 M N -0.350 119.253 119.600 0.006 0.000 1.868 358 M HA 0.092 4.572 4.480 0.001 0.000 0.227 358 M C 0.664 176.969 176.300 0.007 0.000 1.334 358 M CA 0.158 55.462 55.300 0.005 0.000 0.974 358 M CB 0.234 32.837 32.600 0.005 0.000 1.303 358 M HN 0.263 nan 8.290 nan 0.000 0.446 359 E N 2.113 122.317 120.200 0.006 0.000 2.463 359 E HA -0.067 4.283 4.350 0.001 0.000 0.248 359 E C -0.296 176.310 176.600 0.009 0.000 1.106 359 E CA 0.148 56.552 56.400 0.007 0.000 0.946 359 E CB -0.160 29.544 29.700 0.006 0.000 0.971 359 E HN 0.501 nan 8.360 nan 0.000 0.478 360 N N 0.000 118.706 118.700 0.011 0.000 1.763 360 N HA 0.000 4.740 4.740 0.001 0.000 0.220 360 N CA 0.000 53.057 53.050 0.012 0.000 0.885 360 N CB 0.000 38.494 38.487 0.011 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667