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 3emv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGEMQRHIK LTKAQTTPVV LVVGDPGRVD KVKVLCDSYV DLAYNREYKS DATA SEQUENCE VECTYKGQKF LCVSHGVGSA GCAICFEELM NNGAKVIIRA GSCGSLQPTQ DATA SEQUENCE MKRGDICICN AAVREDRVSH LMIYSDFPAV ADYEVYATLN QVAEELKVPV DATA SEQUENCE FNGISLSSDM YYPHKIIPTR LEDYSKANVA VVEMEVATLM VMGTLRKVKT DATA SEQUENCE GGIFIVDGCP LKWDEGDFDN NLVPERLENM IKISLETCAR LAKKYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 2.608 122.809 120.200 0.002 0.000 2.195 2 E HA 0.694 5.051 4.350 0.011 0.000 0.271 2 E C -0.096 176.506 176.600 0.004 0.000 0.923 2 E CA -0.195 56.206 56.400 0.002 0.000 0.790 2 E CB 2.067 31.767 29.700 0.001 0.000 1.155 2 E HN 0.764 nan 8.360 nan 0.000 0.402 3 G N 4.066 112.869 108.800 0.005 0.000 2.305 3 G HA2 0.018 3.984 3.960 0.011 0.000 0.281 3 G HA3 0.018 3.984 3.960 0.011 0.000 0.281 3 G C -0.381 174.522 174.900 0.005 0.000 1.085 3 G CA -0.282 44.823 45.100 0.007 0.000 1.211 3 G HN 0.385 nan 8.290 nan 0.000 0.421 4 E N 2.982 123.185 120.200 0.004 0.000 2.029 4 E HA 0.131 4.488 4.350 0.011 0.000 0.276 4 E C 0.641 177.242 176.600 0.001 0.000 1.163 4 E CA 0.348 56.748 56.400 0.001 0.000 0.909 4 E CB 0.620 30.320 29.700 0.001 0.000 1.046 4 E HN 0.478 nan 8.360 nan 0.000 0.406 5 M N 1.874 121.473 119.600 -0.002 0.000 2.409 5 M HA 0.161 4.648 4.480 0.011 0.000 0.329 5 M C 0.608 176.902 176.300 -0.010 0.000 1.180 5 M CA -0.819 54.480 55.300 -0.002 0.000 1.053 5 M CB 1.088 33.689 32.600 0.000 0.000 1.586 5 M HN 0.060 nan 8.290 nan 0.000 0.461 6 Q N 1.197 120.993 119.800 -0.008 0.000 2.361 6 Q HA -0.009 4.337 4.340 0.011 0.000 0.276 6 Q C 0.769 176.747 176.000 -0.037 0.000 1.022 6 Q CA 0.323 56.117 55.803 -0.015 0.000 0.898 6 Q CB 0.568 29.300 28.738 -0.010 0.000 1.246 6 Q HN 0.537 nan 8.270 nan 0.000 0.410 7 R N 2.260 122.721 120.500 -0.063 0.000 2.103 7 R HA -0.198 4.148 4.340 0.011 0.000 0.242 7 R C 1.064 177.205 176.300 -0.265 0.000 1.142 7 R CA 2.209 58.198 56.100 -0.184 0.000 0.960 7 R CB -0.018 30.125 30.300 -0.262 0.000 0.858 7 R HN 0.716 nan 8.270 nan 0.000 0.439 8 H N -1.356 117.663 119.070 -0.084 0.000 2.422 8 H HA 0.185 4.748 4.556 0.012 0.000 0.303 8 H C 1.700 176.977 175.328 -0.085 0.000 1.033 8 H CA 1.241 57.232 56.048 -0.095 0.000 1.335 8 H CB -0.036 29.584 29.762 -0.237 0.000 1.458 8 H HN 0.311 nan 8.280 nan 0.000 0.556 9 I N -1.737 118.790 120.570 -0.072 0.000 2.928 9 I HA 0.016 4.193 4.170 0.011 0.000 0.266 9 I C -0.027 176.127 176.117 0.063 0.000 1.234 9 I CA 0.405 61.703 61.300 -0.004 0.000 1.483 9 I CB 0.218 38.180 38.000 -0.064 0.000 1.097 9 I HN -0.075 nan 8.210 nan 0.000 0.455 10 K N 1.680 122.099 120.400 0.032 0.000 3.117 10 K HA -0.107 4.220 4.320 0.011 0.000 0.269 10 K C -0.550 176.071 176.600 0.034 0.000 1.098 10 K CA 0.627 56.933 56.287 0.032 0.000 0.785 10 K CB -2.243 30.288 32.500 0.051 0.000 1.242 10 K HN 0.538 nan 8.250 nan 0.000 0.491 11 L N 0.394 121.633 121.223 0.027 0.000 2.330 11 L HA 0.427 4.773 4.340 0.011 0.000 0.271 11 L C 1.203 178.084 176.870 0.019 0.000 1.013 11 L CA -0.841 54.016 54.840 0.028 0.000 0.816 11 L CB 1.878 43.957 42.059 0.033 0.000 1.287 11 L HN 0.197 nan 8.230 nan 0.000 0.435 12 T N -2.604 111.961 114.554 0.020 0.000 2.927 12 T HA 0.237 4.594 4.350 0.011 0.000 0.281 12 T C 0.847 175.558 174.700 0.017 0.000 0.998 12 T CA -0.751 61.359 62.100 0.016 0.000 1.019 12 T CB 1.861 70.738 68.868 0.015 0.000 1.061 12 T HN 0.630 nan 8.240 nan 0.000 0.518 13 K N 0.613 121.023 120.400 0.015 0.000 2.059 13 K HA -0.175 4.151 4.320 0.011 0.000 0.212 13 K C 2.396 179.008 176.600 0.020 0.000 1.050 13 K CA 1.684 57.981 56.287 0.017 0.000 0.927 13 K CB -0.849 31.660 32.500 0.015 0.000 0.714 13 K HN 0.759 nan 8.250 nan 0.000 0.447 14 A N 0.499 123.331 122.820 0.019 0.000 2.015 14 A HA -0.169 4.158 4.320 0.011 0.000 0.219 14 A C 1.808 179.406 177.584 0.022 0.000 1.163 14 A CA 1.319 53.368 52.037 0.020 0.000 0.646 14 A CB -0.296 18.715 19.000 0.017 0.000 0.806 14 A HN 0.466 nan 8.150 nan 0.000 0.448 15 Q N -0.514 119.300 119.800 0.023 0.000 2.389 15 Q HA 0.014 4.361 4.340 0.011 0.000 0.204 15 Q C -0.225 175.793 176.000 0.030 0.000 0.944 15 Q CA 0.628 56.447 55.803 0.026 0.000 0.908 15 Q CB 0.117 28.872 28.738 0.027 0.000 1.002 15 Q HN 0.493 nan 8.270 nan 0.000 0.493 16 T N 2.063 116.635 114.554 0.030 0.000 2.728 16 T HA 0.184 4.541 4.350 0.011 0.000 0.296 16 T C 0.198 174.919 174.700 0.035 0.000 0.940 16 T CA -0.453 61.666 62.100 0.033 0.000 1.013 16 T CB 1.041 69.926 68.868 0.028 0.000 0.912 16 T HN 0.207 nan 8.240 nan 0.000 0.484 17 T N 1.996 116.577 114.554 0.046 0.000 2.882 17 T HA 0.264 4.621 4.350 0.011 0.000 0.287 17 T C -1.681 173.034 174.700 0.025 0.000 1.014 17 T CA -1.839 60.294 62.100 0.055 0.000 1.049 17 T CB 0.720 69.646 68.868 0.095 0.000 1.001 17 T HN 0.109 nan 8.240 nan 0.000 0.525 18 P HA -0.020 nan 4.420 nan 0.000 0.216 18 P C 0.049 177.250 177.300 -0.165 0.000 1.150 18 P CA 0.577 63.622 63.100 -0.091 0.000 0.843 18 P CB -0.002 31.659 31.700 -0.065 0.000 0.787 19 V N -0.042 119.832 119.914 -0.067 0.000 2.427 19 V HA 0.277 4.404 4.120 0.011 0.000 0.286 19 V C -0.008 176.103 176.094 0.029 0.000 1.034 19 V CA -0.546 61.709 62.300 -0.074 0.000 0.893 19 V CB 2.126 33.906 31.823 -0.071 0.000 0.982 19 V HN -0.300 nan 8.190 nan 0.000 0.452 20 V N 5.569 125.476 119.914 -0.012 0.000 2.577 20 V HA 0.408 4.534 4.120 0.011 0.000 0.303 20 V C -0.596 175.508 176.094 0.017 0.000 1.042 20 V CA -0.655 61.679 62.300 0.056 0.000 0.872 20 V CB 1.892 33.748 31.823 0.055 0.000 0.998 20 V HN 0.681 nan 8.190 nan 0.000 0.423 21 L N 7.202 128.466 121.223 0.068 0.000 2.281 21 L HA 0.654 5.000 4.340 0.011 0.000 0.285 21 L C -0.087 176.821 176.870 0.063 0.000 1.074 21 L CA 0.188 55.041 54.840 0.022 0.000 0.817 21 L CB 1.353 43.434 42.059 0.037 0.000 1.168 21 L HN 0.618 nan 8.230 nan 0.000 0.434 22 V N 4.962 124.922 119.914 0.077 0.000 2.483 22 V HA 0.888 5.014 4.120 0.011 0.000 0.295 22 V C -0.261 175.885 176.094 0.086 0.000 1.035 22 V CA -0.443 61.961 62.300 0.173 0.000 0.896 22 V CB 1.395 33.498 31.823 0.466 0.000 0.986 22 V HN 0.733 nan 8.190 nan 0.000 0.447 23 V N 1.575 121.448 119.914 -0.067 0.000 3.074 23 V HA 0.932 5.059 4.120 0.011 0.000 0.314 23 V C 0.936 176.692 176.094 -0.563 0.000 1.117 23 V CA 0.247 62.433 62.300 -0.190 0.000 1.014 23 V CB 1.401 33.155 31.823 -0.115 0.000 1.057 23 V HN 1.015 nan 8.190 nan 0.000 0.438 24 G N 0.207 108.754 108.800 -0.422 0.000 2.408 24 G HA2 -0.014 3.952 3.960 0.011 0.000 0.213 24 G HA3 -0.014 3.952 3.960 0.011 0.000 0.213 24 G C 0.357 175.117 174.900 -0.233 0.000 1.177 24 G CA 0.754 45.596 45.100 -0.429 0.000 0.802 24 G HN 0.802 nan 8.290 nan 0.000 0.533 25 D N 0.821 121.134 120.400 -0.144 0.000 2.317 25 D HA 0.223 4.869 4.640 0.011 0.000 0.252 25 D C -1.092 175.131 176.300 -0.128 0.000 1.174 25 D CA -2.367 51.572 54.000 -0.102 0.000 0.866 25 D CB 1.992 42.754 40.800 -0.065 0.000 1.127 25 D HN -0.000 nan 8.370 nan 0.000 0.467 26 P HA -0.087 nan 4.420 nan 0.000 0.219 26 P C 1.307 178.497 177.300 -0.183 0.000 1.146 26 P CA 0.846 63.825 63.100 -0.201 0.000 0.808 26 P CB 0.145 31.723 31.700 -0.203 0.000 0.779 27 G N 0.220 108.959 108.800 -0.102 0.000 2.448 27 G HA2 -0.228 3.739 3.960 0.011 0.000 0.219 27 G HA3 -0.228 3.739 3.960 0.011 0.000 0.219 27 G C 1.800 176.647 174.900 -0.088 0.000 1.127 27 G CA 0.208 45.261 45.100 -0.079 0.000 0.766 27 G HN 0.160 nan 8.290 nan 0.000 0.552 28 R N 0.078 120.523 120.500 -0.092 0.000 2.115 28 R HA -0.004 4.343 4.340 0.011 0.000 0.230 28 R C 2.668 178.903 176.300 -0.109 0.000 1.111 28 R CA 0.735 56.783 56.100 -0.088 0.000 0.976 28 R CB -0.798 29.454 30.300 -0.080 0.000 0.870 28 R HN 0.371 nan 8.270 nan 0.000 0.445 29 V N 1.754 121.584 119.914 -0.140 0.000 2.332 29 V HA -0.243 3.884 4.120 0.011 0.000 0.248 29 V C 1.759 177.742 176.094 -0.187 0.000 1.055 29 V CA 1.986 64.190 62.300 -0.160 0.000 1.038 29 V CB -0.409 31.296 31.823 -0.196 0.000 0.651 29 V HN 0.241 nan 8.190 nan 0.000 0.450 30 D N -0.178 120.110 120.400 -0.186 0.000 2.144 30 D HA -0.134 4.513 4.640 0.011 0.000 0.200 30 D C 2.219 178.425 176.300 -0.157 0.000 0.978 30 D CA 1.063 54.944 54.000 -0.198 0.000 0.833 30 D CB -0.103 40.608 40.800 -0.148 0.000 0.961 30 D HN 0.436 nan 8.370 nan 0.000 0.470 31 K N 0.443 120.776 120.400 -0.111 0.000 2.097 31 K HA -0.042 4.285 4.320 0.011 0.000 0.205 31 K C 2.204 178.755 176.600 -0.081 0.000 1.050 31 K CA 0.329 56.569 56.287 -0.079 0.000 0.938 31 K CB 0.086 32.551 32.500 -0.058 0.000 0.718 31 K HN -0.068 nan 8.250 nan 0.000 0.442 32 V N 2.708 122.564 119.914 -0.096 0.000 2.307 32 V HA -0.282 3.845 4.120 0.011 0.000 0.245 32 V C 2.242 178.279 176.094 -0.095 0.000 1.045 32 V CA 2.002 64.249 62.300 -0.088 0.000 1.024 32 V CB -0.435 31.341 31.823 -0.078 0.000 0.651 32 V HN 0.414 nan 8.190 nan 0.000 0.449 33 K N 1.188 121.495 120.400 -0.156 0.000 2.280 33 K HA -0.131 4.195 4.320 0.011 0.000 0.202 33 K C 1.859 178.415 176.600 -0.074 0.000 1.047 33 K CA 1.874 58.044 56.287 -0.194 0.000 0.942 33 K CB -0.692 31.491 32.500 -0.529 0.000 0.739 33 K HN 0.497 nan 8.250 nan 0.000 0.457 34 V N -1.043 118.832 119.914 -0.065 0.000 2.970 34 V HA -0.004 4.123 4.120 0.011 0.000 0.260 34 V C 1.743 177.871 176.094 0.057 0.000 1.100 34 V CA 0.851 63.167 62.300 0.026 0.000 1.122 34 V CB -0.548 31.280 31.823 0.008 0.000 0.721 34 V HN 0.265 nan 8.190 nan 0.000 0.483 35 L N -0.007 121.236 121.223 0.032 0.000 2.509 35 L HA 0.201 4.548 4.340 0.011 0.000 0.222 35 L C 1.349 178.300 176.870 0.135 0.000 1.123 35 L CA -0.155 54.719 54.840 0.057 0.000 0.856 35 L CB -0.190 41.867 42.059 -0.003 0.000 0.985 35 L HN 0.351 nan 8.230 nan 0.000 0.456 36 C N 0.344 119.725 119.300 0.135 0.000 2.580 36 C HA 0.026 4.493 4.460 0.011 0.000 0.371 36 C C 1.823 176.947 174.990 0.223 0.000 1.308 36 C CA -0.906 58.266 59.018 0.256 0.000 2.428 36 C CB 0.798 28.620 27.740 0.137 0.000 2.529 36 C HN 0.422 nan 8.230 nan 0.000 0.657 37 D N 0.631 121.150 120.400 0.200 0.000 2.149 37 D HA -0.046 4.601 4.640 0.011 0.000 0.198 37 D C 0.860 177.185 176.300 0.042 0.000 0.990 37 D CA 1.866 55.910 54.000 0.074 0.000 0.839 37 D CB -0.098 40.708 40.800 0.010 0.000 0.948 37 D HN 0.770 nan 8.370 nan 0.000 0.460 38 S N -1.686 114.041 115.700 0.044 0.000 2.595 38 S HA 0.540 5.017 4.470 0.011 0.000 0.270 38 S C -1.283 173.336 174.600 0.031 0.000 1.145 38 S CA -1.179 57.002 58.200 -0.031 0.000 0.825 38 S CB 1.331 64.483 63.200 -0.081 0.000 1.107 38 S HN 0.277 nan 8.310 nan 0.000 0.461 39 Y N -1.671 118.602 120.300 -0.044 0.000 2.655 39 Y HA 0.878 5.435 4.550 0.011 0.000 0.336 39 Y C -1.795 174.079 175.900 -0.043 0.000 1.154 39 Y CA -1.503 56.561 58.100 -0.060 0.000 1.055 39 Y CB 1.153 39.578 38.460 -0.059 0.000 1.295 39 Y HN 0.577 nan 8.280 nan 0.000 0.465 40 V N 2.607 122.634 119.914 0.189 0.000 2.447 40 V HA 0.224 4.351 4.120 0.011 0.000 0.292 40 V C -1.031 175.183 176.094 0.200 0.000 1.021 40 V CA -0.870 61.506 62.300 0.126 0.000 0.850 40 V CB 1.174 33.017 31.823 0.033 0.000 1.005 40 V HN 0.768 nan 8.190 nan 0.000 0.426 41 D N 4.118 124.669 120.400 0.251 0.000 2.493 41 D HA 0.144 4.790 4.640 0.011 0.000 0.240 41 D C 0.715 177.066 176.300 0.085 0.000 1.142 41 D CA 0.464 54.545 54.000 0.136 0.000 0.872 41 D CB 1.735 42.615 40.800 0.133 0.000 1.173 41 D HN 0.342 nan 8.370 nan 0.000 0.467 42 L N 0.902 122.162 121.223 0.062 0.000 2.546 42 L HA 0.388 4.735 4.340 0.011 0.000 0.182 42 L C 0.841 177.752 176.870 0.067 0.000 1.167 42 L CA 0.241 55.115 54.840 0.056 0.000 0.845 42 L CB -0.037 42.050 42.059 0.047 0.000 1.134 42 L HN 0.393 nan 8.230 nan 0.000 0.500 43 A N -1.659 121.209 122.820 0.079 0.000 2.606 43 A HA 0.635 4.961 4.320 0.011 0.000 0.293 43 A C -2.169 175.523 177.584 0.180 0.000 1.082 43 A CA -0.216 51.890 52.037 0.115 0.000 0.685 43 A CB 1.751 20.813 19.000 0.103 0.000 1.284 43 A HN 0.123 nan 8.150 nan 0.000 0.408 44 Y N 1.786 122.115 120.300 0.049 0.000 2.317 44 Y HA 0.564 5.120 4.550 0.011 0.000 0.329 44 Y C -1.046 174.889 175.900 0.058 0.000 1.101 44 Y CA -1.507 56.623 58.100 0.050 0.000 1.228 44 Y CB 1.391 39.866 38.460 0.024 0.000 1.123 44 Y HN 0.854 nan 8.280 nan 0.000 0.457 45 N N 4.173 123.090 118.700 0.362 0.000 2.249 45 N HA 0.647 5.394 4.740 0.011 0.000 0.296 45 N C -0.233 175.420 175.510 0.238 0.000 1.051 45 N CA -0.220 52.947 53.050 0.196 0.000 0.815 45 N CB 1.602 40.201 38.487 0.188 0.000 1.487 45 N HN 0.701 nan 8.380 nan 0.000 0.475 46 R N 0.040 120.594 120.500 0.090 0.000 3.726 46 R HA -0.238 4.109 4.340 0.011 0.000 0.510 46 R C 0.360 176.649 176.300 -0.019 0.000 0.241 46 R CA 1.994 58.114 56.100 0.032 0.000 1.592 46 R CB -0.865 29.517 30.300 0.137 0.000 0.955 46 R HN 0.844 nan 8.270 nan 0.000 0.585 47 E N 1.456 121.502 120.200 -0.258 0.000 2.494 47 E HA -0.064 4.293 4.350 0.011 0.000 0.193 47 E C -0.410 176.019 176.600 -0.286 0.000 1.074 47 E CA 0.857 57.095 56.400 -0.270 0.000 0.867 47 E CB 0.113 29.558 29.700 -0.424 0.000 0.924 47 E HN 0.456 nan 8.360 nan 0.000 0.502 48 Y N 1.931 122.345 120.300 0.190 0.000 2.595 48 Y HA 0.337 4.893 4.550 0.010 0.000 0.336 48 Y C 0.235 176.195 175.900 0.100 0.000 0.996 48 Y CA -0.859 57.308 58.100 0.112 0.000 1.260 48 Y CB 0.711 39.238 38.460 0.110 0.000 1.108 48 Y HN -0.142 nan 8.280 nan 0.000 0.509 49 K N 1.618 122.006 120.400 -0.019 0.000 2.185 49 K HA 0.653 4.980 4.320 0.011 0.000 0.269 49 K C -0.693 175.846 176.600 -0.101 0.000 0.987 49 K CA -0.314 55.808 56.287 -0.274 0.000 0.865 49 K CB 0.788 32.819 32.500 -0.781 0.000 1.090 49 K HN 0.456 nan 8.250 nan 0.000 0.450 50 S N 2.602 118.275 115.700 -0.046 0.000 2.561 50 S HA 0.478 4.954 4.470 0.011 0.000 0.303 50 S C -1.343 173.247 174.600 -0.017 0.000 1.110 50 S CA -0.812 57.386 58.200 -0.002 0.000 1.034 50 S CB 1.444 64.673 63.200 0.048 0.000 1.010 50 S HN 0.490 nan 8.310 nan 0.000 0.482 51 V N 0.934 120.833 119.914 -0.024 0.000 2.823 51 V HA 0.665 4.791 4.120 0.011 0.000 0.312 51 V C -0.487 175.606 176.094 -0.002 0.000 1.072 51 V CA -0.929 61.362 62.300 -0.015 0.000 0.937 51 V CB 1.884 33.660 31.823 -0.079 0.000 1.013 51 V HN 0.867 nan 8.190 nan 0.000 0.430 52 E N 2.337 122.546 120.200 0.015 0.000 2.130 52 E HA 0.353 4.709 4.350 0.011 0.000 0.284 52 E C -0.911 175.645 176.600 -0.073 0.000 1.018 52 E CA -0.517 55.864 56.400 -0.030 0.000 0.817 52 E CB 1.057 30.748 29.700 -0.014 0.000 1.078 52 E HN 0.946 nan 8.360 nan 0.000 0.396 53 C N 3.668 122.819 119.300 -0.249 0.000 2.463 53 C HA 0.344 4.811 4.460 0.011 0.000 0.380 53 C C 0.335 175.056 174.990 -0.449 0.000 1.264 53 C CA -0.396 58.392 59.018 -0.384 0.000 2.161 53 C CB 0.617 27.925 27.740 -0.719 0.000 2.515 53 C HN 0.631 nan 8.230 nan 0.000 0.565 54 T N 3.019 117.442 114.554 -0.218 0.000 2.770 54 T HA 0.476 4.832 4.350 0.011 0.000 0.283 54 T C -1.098 173.604 174.700 0.004 0.000 0.988 54 T CA -0.068 61.947 62.100 -0.142 0.000 0.957 54 T CB 0.500 69.331 68.868 -0.061 0.000 0.930 54 T HN 0.622 nan 8.240 nan 0.000 0.443 55 Y N 2.680 122.925 120.300 -0.091 0.000 2.396 55 Y HA 0.306 4.863 4.550 0.011 0.000 0.332 55 Y C -0.005 175.972 175.900 0.129 0.000 1.034 55 Y CA -1.168 56.972 58.100 0.066 0.000 1.057 55 Y CB 1.041 39.620 38.460 0.198 0.000 1.220 55 Y HN 0.561 nan 8.280 nan 0.000 0.440 56 K N 4.671 124.811 120.400 -0.434 0.000 3.156 56 K HA -0.234 4.093 4.320 0.011 0.000 0.266 56 K C 0.817 177.373 176.600 -0.073 0.000 0.966 56 K CA 1.259 57.365 56.287 -0.300 0.000 0.719 56 K CB -1.701 30.604 32.500 -0.326 0.000 1.333 56 K HN 1.517 nan 8.250 nan 0.000 0.468 57 G N -0.774 108.001 108.800 -0.042 0.000 2.176 57 G HA2 -0.278 3.689 3.960 0.011 0.000 0.253 57 G HA3 -0.278 3.689 3.960 0.011 0.000 0.253 57 G C -0.112 174.813 174.900 0.042 0.000 0.979 57 G CA 0.457 45.556 45.100 -0.003 0.000 0.641 57 G HN 0.325 nan 8.290 nan 0.000 0.530 58 Q N -0.048 119.811 119.800 0.098 0.000 2.377 58 Q HA 0.626 4.972 4.340 0.011 0.000 0.271 58 Q C -0.284 175.796 176.000 0.134 0.000 1.077 58 Q CA -0.491 55.411 55.803 0.165 0.000 0.820 58 Q CB 1.808 30.711 28.738 0.276 0.000 1.347 58 Q HN 0.413 nan 8.270 nan 0.000 0.444 59 K N 1.804 122.276 120.400 0.119 0.000 2.206 59 K HA 0.687 5.013 4.320 0.011 0.000 0.264 59 K C -0.766 175.921 176.600 0.145 0.000 0.967 59 K CA -0.341 55.946 56.287 0.001 0.000 0.844 59 K CB 0.949 33.456 32.500 0.012 0.000 1.099 59 K HN 0.502 nan 8.250 nan 0.000 0.441 60 F N -0.300 119.680 119.950 0.050 0.000 2.693 60 F HA 0.441 4.974 4.527 0.011 0.000 0.309 60 F C -1.316 174.499 175.800 0.024 0.000 1.129 60 F CA -1.508 56.510 58.000 0.029 0.000 0.948 60 F CB 0.686 39.699 39.000 0.021 0.000 1.315 60 F HN 0.109 nan 8.300 nan 0.000 0.447 61 L N 1.901 123.255 121.223 0.217 0.000 2.399 61 L HA 0.508 4.854 4.340 0.011 0.000 0.266 61 L C -0.305 176.669 176.870 0.174 0.000 1.114 61 L CA -0.833 54.076 54.840 0.115 0.000 0.804 61 L CB 1.452 43.565 42.059 0.089 0.000 1.146 61 L HN 0.915 nan 8.230 nan 0.000 0.451 62 C N 3.162 122.511 119.300 0.081 0.000 2.345 62 C HA 0.756 5.223 4.460 0.011 0.000 0.323 62 C C -0.259 174.749 174.990 0.029 0.000 1.276 62 C CA -0.287 58.772 59.018 0.067 0.000 1.543 62 C CB 0.656 28.413 27.740 0.029 0.000 2.211 62 C HN 0.548 nan 8.230 nan 0.000 0.493 63 V N 6.298 126.243 119.914 0.052 0.000 2.577 63 V HA 0.530 4.657 4.120 0.011 0.000 0.303 63 V C 0.173 176.299 176.094 0.053 0.000 1.042 63 V CA -0.364 61.974 62.300 0.065 0.000 0.872 63 V CB 2.063 33.959 31.823 0.122 0.000 0.998 63 V HN 0.993 nan 8.190 nan 0.000 0.423 64 S N 2.116 117.817 115.700 0.002 0.000 2.584 64 S HA 0.415 4.892 4.470 0.011 0.000 0.273 64 S C 0.408 175.058 174.600 0.083 0.000 1.311 64 S CA 0.025 58.184 58.200 -0.068 0.000 1.034 64 S CB 0.842 63.954 63.200 -0.146 0.000 0.939 64 S HN 1.096 nan 8.310 nan 0.000 0.513 65 H N 0.303 119.426 119.070 0.088 0.000 3.170 65 H HA 0.532 5.095 4.556 0.013 0.000 0.264 65 H C 0.929 176.226 175.328 -0.053 0.000 1.113 65 H CA -0.343 55.768 56.048 0.105 0.000 1.194 65 H CB -0.437 29.320 29.762 -0.008 0.000 1.553 65 H HN 1.228 nan 8.280 nan 0.000 0.538 66 G N 0.131 108.944 108.800 0.021 0.000 2.796 66 G HA2 -0.170 3.796 3.960 0.011 0.000 0.571 66 G HA3 -0.170 3.796 3.960 0.011 0.000 0.571 66 G C -0.829 174.155 174.900 0.140 0.000 1.370 66 G CA -0.452 44.637 45.100 -0.017 0.000 0.856 66 G HN 0.448 nan 8.290 nan 0.000 0.538 67 V N 1.745 121.689 119.914 0.051 0.000 2.488 67 V HA 0.668 4.795 4.120 0.011 0.000 0.277 67 V C 1.243 177.367 176.094 0.050 0.000 1.046 67 V CA 1.487 63.829 62.300 0.070 0.000 0.986 67 V CB 0.245 32.076 31.823 0.014 0.000 0.989 67 V HN 2.729 nan 8.190 nan 0.000 0.475 68 G N 3.846 112.680 108.800 0.057 0.000 2.617 68 G HA2 -0.053 3.914 3.960 0.011 0.000 0.686 68 G HA3 -0.053 3.914 3.960 0.011 0.000 0.686 68 G C 0.505 175.393 174.900 -0.020 0.000 1.214 68 G CA -0.058 45.057 45.100 0.026 0.000 0.796 68 G HN 1.184 nan 8.290 nan 0.000 0.654 69 S N 0.042 115.736 115.700 -0.009 0.000 2.368 69 S HA 0.069 4.546 4.470 0.011 0.000 0.225 69 S C 2.690 177.255 174.600 -0.058 0.000 1.030 69 S CA 2.203 60.389 58.200 -0.024 0.000 0.999 69 S CB -0.378 62.832 63.200 0.016 0.000 0.844 69 S HN 2.231 nan 8.310 nan 0.000 0.459 70 A N 1.852 124.648 122.820 -0.039 0.000 1.929 70 A HA 0.315 4.642 4.320 0.011 0.000 0.216 70 A C 2.389 179.926 177.584 -0.078 0.000 1.176 70 A CA 1.338 53.346 52.037 -0.049 0.000 0.628 70 A CB -1.619 17.365 19.000 -0.027 0.000 0.816 70 A HN 0.634 nan 8.150 nan 0.000 0.444 71 G N -0.359 108.404 108.800 -0.061 0.000 2.408 71 G HA2 -0.272 3.695 3.960 0.011 0.000 0.217 71 G HA3 -0.272 3.695 3.960 0.011 0.000 0.217 71 G C 1.757 176.620 174.900 -0.062 0.000 1.150 71 G CA 1.537 46.622 45.100 -0.026 0.000 0.776 71 G HN 0.924 nan 8.290 nan 0.000 0.542 72 C N 0.028 119.187 119.300 -0.235 0.000 2.467 72 C HA 0.522 4.989 4.460 0.011 0.000 0.279 72 C C 3.174 177.611 174.990 -0.923 0.000 1.347 72 C CA 0.685 59.313 59.018 -0.649 0.000 1.748 72 C CB -0.885 26.240 27.740 -1.026 0.000 1.977 72 C HN 0.478 nan 8.230 nan 0.000 0.501 73 A N 1.447 123.991 122.820 -0.460 0.000 1.940 73 A HA -0.047 4.280 4.320 0.011 0.000 0.219 73 A C 2.194 179.647 177.584 -0.218 0.000 1.176 73 A CA 1.964 53.858 52.037 -0.239 0.000 0.631 73 A CB -0.713 18.239 19.000 -0.080 0.000 0.814 73 A HN 0.695 nan 8.150 nan 0.000 0.446 74 I N -1.073 119.347 120.570 -0.249 0.000 2.179 74 I HA -0.302 3.875 4.170 0.011 0.000 0.242 74 I C 2.709 178.635 176.117 -0.319 0.000 1.088 74 I CA 1.259 62.394 61.300 -0.275 0.000 1.357 74 I CB -0.431 37.328 38.000 -0.401 0.000 1.051 74 I HN 0.586 nan 8.210 nan 0.000 0.409 75 C N 1.165 120.214 119.300 -0.418 0.000 2.376 75 C HA -0.267 4.200 4.460 0.011 0.000 0.275 75 C C 2.811 177.768 174.990 -0.056 0.000 1.200 75 C CA 1.149 59.969 59.018 -0.330 0.000 1.756 75 C CB -1.112 26.530 27.740 -0.163 0.000 2.050 75 C HN 0.449 nan 8.230 nan 0.000 0.460 76 F N 1.231 121.155 119.950 -0.043 0.000 2.163 76 F HA 0.019 4.551 4.527 0.009 0.000 0.297 76 F C 2.570 178.346 175.800 -0.040 0.000 1.094 76 F CA 1.331 59.313 58.000 -0.029 0.000 1.290 76 F CB -1.340 37.639 39.000 -0.034 0.000 1.017 76 F HN 0.316 nan 8.300 nan 0.000 0.483 77 E N 0.525 120.796 120.200 0.119 0.000 2.077 77 E HA -0.202 4.155 4.350 0.011 0.000 0.193 77 E C 2.026 178.642 176.600 0.027 0.000 0.989 77 E CA 1.267 57.697 56.400 0.049 0.000 0.800 77 E CB -0.384 29.320 29.700 0.006 0.000 0.746 77 E HN 0.563 nan 8.360 nan 0.000 0.452 78 E N 0.549 120.750 120.200 0.002 0.000 2.107 78 E HA -0.075 4.282 4.350 0.011 0.000 0.191 78 E C 2.373 178.981 176.600 0.014 0.000 0.982 78 E CA 0.362 56.759 56.400 -0.006 0.000 0.809 78 E CB -0.053 29.620 29.700 -0.044 0.000 0.756 78 E HN 0.178 nan 8.360 nan 0.000 0.459 79 L N 0.335 121.582 121.223 0.041 0.000 2.046 79 L HA -0.208 4.139 4.340 0.011 0.000 0.208 79 L C 2.579 179.469 176.870 0.033 0.000 1.077 79 L CA 1.159 56.029 54.840 0.051 0.000 0.747 79 L CB -0.306 41.809 42.059 0.095 0.000 0.896 79 L HN 0.217 nan 8.230 nan 0.000 0.432 80 M N -0.750 118.871 119.600 0.036 0.000 2.132 80 M HA -0.158 4.329 4.480 0.011 0.000 0.263 80 M C 1.994 178.301 176.300 0.012 0.000 1.065 80 M CA 1.329 56.638 55.300 0.016 0.000 1.122 80 M CB -0.509 32.102 32.600 0.018 0.000 1.365 80 M HN 0.243 nan 8.290 nan 0.000 0.411 81 N N 1.086 119.795 118.700 0.014 0.000 2.091 81 N HA -0.173 4.574 4.740 0.011 0.000 0.193 81 N C 1.069 176.585 175.510 0.010 0.000 1.021 81 N CA 1.306 54.362 53.050 0.010 0.000 0.862 81 N CB -0.697 37.795 38.487 0.008 0.000 1.018 81 N HN 0.309 nan 8.380 nan 0.000 0.429 82 N N -0.368 118.339 118.700 0.012 0.000 2.449 82 N HA 0.101 4.848 4.740 0.011 0.000 0.191 82 N C 0.899 176.416 175.510 0.012 0.000 1.161 82 N CA 0.761 53.819 53.050 0.013 0.000 0.863 82 N CB 0.240 38.737 38.487 0.016 0.000 0.980 82 N HN 0.406 nan 8.380 nan 0.000 0.458 83 G N -0.870 107.935 108.800 0.008 0.000 2.176 83 G HA2 -0.229 3.737 3.960 0.011 0.000 0.232 83 G HA3 -0.229 3.737 3.960 0.011 0.000 0.232 83 G C 0.296 175.186 174.900 -0.016 0.000 0.986 83 G CA 0.004 45.106 45.100 0.003 0.000 0.643 83 G HN 0.574 nan 8.290 nan 0.000 0.522 84 A N 0.004 122.812 122.820 -0.020 0.000 2.565 84 A HA 0.523 4.850 4.320 0.011 0.000 0.237 84 A C 1.401 178.928 177.584 -0.095 0.000 1.053 84 A CA 1.269 53.273 52.037 -0.054 0.000 0.755 84 A CB 0.360 19.340 19.000 -0.034 0.000 0.980 84 A HN 0.253 nan 8.150 nan 0.000 0.506 85 K N 0.970 121.255 120.400 -0.192 0.000 2.370 85 K HA 0.238 4.564 4.320 0.011 0.000 0.194 85 K C -0.436 175.984 176.600 -0.300 0.000 1.070 85 K CA 0.597 56.725 56.287 -0.264 0.000 0.998 85 K CB 0.623 32.843 32.500 -0.467 0.000 0.911 85 K HN 0.455 nan 8.250 nan 0.000 0.533 86 V N 2.478 122.208 119.914 -0.305 0.000 2.569 86 V HA 0.442 4.569 4.120 0.011 0.000 0.301 86 V C -0.747 175.245 176.094 -0.170 0.000 1.044 86 V CA -0.733 61.425 62.300 -0.236 0.000 0.874 86 V CB 2.206 33.862 31.823 -0.278 0.000 1.002 86 V HN -0.003 nan 8.190 nan 0.000 0.424 87 I N 5.668 126.146 120.570 -0.153 0.000 2.466 87 I HA 0.539 4.715 4.170 0.011 0.000 0.289 87 I C -0.797 175.221 176.117 -0.166 0.000 1.026 87 I CA -0.426 60.782 61.300 -0.153 0.000 1.078 87 I CB 2.123 40.007 38.000 -0.194 0.000 1.249 87 I HN 0.429 nan 8.210 nan 0.000 0.429 88 I N 5.932 126.417 120.570 -0.143 0.000 2.362 88 I HA 0.410 4.587 4.170 0.011 0.000 0.289 88 I C 0.069 176.115 176.117 -0.118 0.000 0.994 88 I CA -0.665 60.548 61.300 -0.146 0.000 1.158 88 I CB 1.680 39.582 38.000 -0.163 0.000 1.315 88 I HN 0.543 nan 8.210 nan 0.000 0.451 89 R N 5.484 125.912 120.500 -0.119 0.000 2.265 89 R HA 0.664 5.011 4.340 0.011 0.000 0.314 89 R C -0.772 175.390 176.300 -0.229 0.000 1.053 89 R CA -0.279 55.798 56.100 -0.039 0.000 0.931 89 R CB 1.036 31.411 30.300 0.124 0.000 1.024 89 R HN 0.770 nan 8.270 nan 0.000 0.457 90 A N 3.464 126.194 122.820 -0.150 0.000 2.291 90 A HA 0.704 5.030 4.320 0.011 0.000 0.311 90 A C -0.459 177.069 177.584 -0.092 0.000 1.224 90 A CA -0.236 51.663 52.037 -0.230 0.000 0.821 90 A CB 1.569 20.473 19.000 -0.161 0.000 1.172 90 A HN 0.913 nan 8.150 nan 0.000 0.494 91 G N 0.306 109.066 108.800 -0.067 0.000 2.706 91 G HA2 0.630 4.596 3.960 0.011 0.000 0.307 91 G HA3 0.630 4.596 3.960 0.011 0.000 0.307 91 G C -0.360 174.722 174.900 0.302 0.000 1.307 91 G CA 0.215 45.433 45.100 0.196 0.000 0.790 91 G HN 1.459 nan 8.290 nan 0.000 0.503 92 S N -1.933 113.922 115.700 0.258 0.000 2.654 92 S HA 0.748 5.225 4.470 0.011 0.000 0.283 92 S C 0.211 174.906 174.600 0.157 0.000 1.180 92 S CA 0.051 58.366 58.200 0.191 0.000 1.021 92 S CB 0.808 64.073 63.200 0.109 0.000 1.018 92 S HN 1.990 nan 8.310 nan 0.000 0.532 93 C N -0.148 119.197 119.300 0.076 0.000 3.291 93 C HA 0.974 5.440 4.460 0.011 0.000 0.316 93 C C 0.389 175.352 174.990 -0.045 0.000 1.391 93 C CA -0.419 58.571 59.018 -0.047 0.000 1.394 93 C CB 0.702 28.356 27.740 -0.144 0.000 1.744 93 C HN 1.177 nan 8.230 nan 0.000 0.461 94 G N 0.441 109.185 108.800 -0.093 0.000 2.412 94 G HA2 0.559 4.526 3.960 0.011 0.000 0.318 94 G HA3 0.559 4.526 3.960 0.011 0.000 0.318 94 G C -0.533 174.314 174.900 -0.088 0.000 1.146 94 G CA -0.098 44.947 45.100 -0.092 0.000 0.882 94 G HN 1.331 nan 8.290 nan 0.000 0.501 95 S N 0.630 116.285 115.700 -0.076 0.000 2.489 95 S HA 0.267 4.743 4.470 0.011 0.000 0.277 95 S C 1.076 175.632 174.600 -0.072 0.000 1.230 95 S CA -0.781 57.368 58.200 -0.084 0.000 1.053 95 S CB 0.513 63.658 63.200 -0.092 0.000 0.955 95 S HN 0.417 nan 8.310 nan 0.000 0.488 96 L N 3.803 124.984 121.223 -0.070 0.000 2.607 96 L HA 0.276 4.622 4.340 0.011 0.000 0.228 96 L C 0.424 177.270 176.870 -0.039 0.000 1.123 96 L CA 0.122 54.936 54.840 -0.043 0.000 0.890 96 L CB 0.022 42.065 42.059 -0.026 0.000 1.103 96 L HN 0.583 nan 8.230 nan 0.000 0.468 97 Q N 0.295 120.054 119.800 -0.068 0.000 2.965 97 Q HA 0.241 4.588 4.340 0.011 0.000 0.288 97 Q C -1.957 173.998 176.000 -0.074 0.000 0.974 97 Q CA -1.449 54.314 55.803 -0.067 0.000 0.849 97 Q CB 1.300 29.985 28.738 -0.089 0.000 1.280 97 Q HN 0.070 nan 8.270 nan 0.000 0.441 98 P HA -0.082 nan 4.420 nan 0.000 0.229 98 P C 1.275 178.580 177.300 0.009 0.000 1.160 98 P CA 1.027 64.120 63.100 -0.012 0.000 0.777 98 P CB 0.090 31.811 31.700 0.034 0.000 0.814 99 T N -3.999 110.567 114.554 0.020 0.000 2.995 99 T HA -0.091 4.266 4.350 0.011 0.000 0.269 99 T C 1.887 176.595 174.700 0.014 0.000 1.091 99 T CA 0.781 62.904 62.100 0.039 0.000 1.128 99 T CB -0.364 68.533 68.868 0.048 0.000 0.891 99 T HN 0.173 nan 8.240 nan 0.000 0.492 100 Q N -0.262 119.513 119.800 -0.042 0.000 2.548 100 Q HA 0.324 4.670 4.340 0.011 0.000 0.230 100 Q C 0.210 176.059 176.000 -0.251 0.000 0.899 100 Q CA -0.008 55.754 55.803 -0.068 0.000 0.936 100 Q CB 0.561 29.256 28.738 -0.072 0.000 1.114 100 Q HN 0.461 nan 8.270 nan 0.000 0.606 101 M N 2.840 122.211 119.600 -0.383 0.000 2.072 101 M HA 0.394 4.881 4.480 0.011 0.000 0.331 101 M C -1.016 175.155 176.300 -0.215 0.000 1.004 101 M CA -0.586 54.392 55.300 -0.537 0.000 0.952 101 M CB 1.557 33.762 32.600 -0.657 0.000 1.511 101 M HN -0.112 nan 8.290 nan 0.000 0.422 102 K N 2.227 122.562 120.400 -0.108 0.000 2.245 102 K HA 0.575 4.902 4.320 0.011 0.000 0.234 102 K C -0.240 176.345 176.600 -0.025 0.000 1.021 102 K CA -0.956 55.300 56.287 -0.052 0.000 0.898 102 K CB 0.917 33.400 32.500 -0.029 0.000 1.163 102 K HN 0.601 nan 8.250 nan 0.000 0.459 103 R N -0.010 120.476 120.500 -0.024 0.000 2.523 103 R HA -0.004 4.343 4.340 0.011 0.000 0.281 103 R C 1.012 177.321 176.300 0.014 0.000 0.969 103 R CA 1.746 57.842 56.100 -0.006 0.000 1.093 103 R CB -0.356 29.936 30.300 -0.013 0.000 0.917 103 R HN 0.997 nan 8.270 nan 0.000 0.408 104 G N 2.367 111.185 108.800 0.029 0.000 2.299 104 G HA2 -0.247 3.720 3.960 0.011 0.000 0.237 104 G HA3 -0.247 3.720 3.960 0.011 0.000 0.237 104 G C -0.104 174.839 174.900 0.072 0.000 1.027 104 G CA 0.063 45.188 45.100 0.043 0.000 0.619 104 G HN 0.614 nan 8.290 nan 0.000 0.513 105 D N 0.792 121.248 120.400 0.094 0.000 2.399 105 D HA 0.486 5.133 4.640 0.011 0.000 0.241 105 D C 0.765 177.168 176.300 0.173 0.000 1.133 105 D CA 0.385 54.494 54.000 0.181 0.000 0.890 105 D CB 0.917 41.853 40.800 0.228 0.000 1.201 105 D HN 0.403 nan 8.370 nan 0.000 0.432 106 I N 1.074 121.775 120.570 0.218 0.000 2.404 106 I HA 0.218 4.395 4.170 0.011 0.000 0.293 106 I C -0.243 176.016 176.117 0.236 0.000 0.992 106 I CA -0.706 60.696 61.300 0.169 0.000 1.149 106 I CB 1.882 39.934 38.000 0.086 0.000 1.315 106 I HN 0.206 nan 8.210 nan 0.000 0.446 107 C N 7.793 127.225 119.300 0.219 0.000 2.369 107 C HA 0.606 5.073 4.460 0.011 0.000 0.322 107 C C -0.162 174.958 174.990 0.216 0.000 1.258 107 C CA -0.536 58.631 59.018 0.249 0.000 1.487 107 C CB -0.104 27.776 27.740 0.234 0.000 2.165 107 C HN 0.651 nan 8.230 nan 0.000 0.483 108 I N 5.560 126.228 120.570 0.163 0.000 2.315 108 I HA 0.333 4.509 4.170 0.011 0.000 0.291 108 I C -0.059 176.222 176.117 0.273 0.000 1.006 108 I CA -0.026 61.342 61.300 0.112 0.000 1.265 108 I CB 0.878 38.839 38.000 -0.065 0.000 1.387 108 I HN 0.564 nan 8.210 nan 0.000 0.475 109 C N 5.633 125.118 119.300 0.308 0.000 2.303 109 C HA 0.231 4.697 4.460 0.011 0.000 0.326 109 C C 1.543 176.691 174.990 0.265 0.000 1.285 109 C CA -0.786 58.419 59.018 0.312 0.000 1.675 109 C CB 0.559 28.508 27.740 0.349 0.000 2.289 109 C HN 0.815 nan 8.230 nan 0.000 0.512 110 N N 1.798 120.544 118.700 0.077 0.000 2.392 110 N HA 0.174 4.920 4.740 0.011 0.000 0.177 110 N C 0.065 175.512 175.510 -0.104 0.000 1.066 110 N CA 0.415 53.339 53.050 -0.211 0.000 0.895 110 N CB 0.464 38.536 38.487 -0.691 0.000 0.988 110 N HN 0.748 nan 8.380 nan 0.000 0.457 111 A N -0.692 122.106 122.820 -0.037 0.000 2.586 111 A HA 0.816 5.143 4.320 0.011 0.000 0.290 111 A C -1.842 175.726 177.584 -0.027 0.000 1.086 111 A CA -0.251 51.761 52.037 -0.041 0.000 0.665 111 A CB 1.007 19.966 19.000 -0.069 0.000 1.279 111 A HN 0.468 nan 8.150 nan 0.000 0.423 112 A N -0.431 122.363 122.820 -0.044 0.000 2.594 112 A HA 0.676 5.003 4.320 0.011 0.000 0.295 112 A C -0.972 176.553 177.584 -0.100 0.000 1.071 112 A CA -0.400 51.593 52.037 -0.072 0.000 0.685 112 A CB 0.985 19.956 19.000 -0.048 0.000 1.285 112 A HN 1.715 nan 8.150 nan 0.000 0.405 113 V N 1.896 121.702 119.914 -0.181 0.000 2.521 113 V HA 0.166 4.293 4.120 0.011 0.000 0.286 113 V C 0.883 176.905 176.094 -0.120 0.000 1.034 113 V CA 0.126 62.286 62.300 -0.233 0.000 1.045 113 V CB 0.560 32.027 31.823 -0.593 0.000 0.974 113 V HN 0.794 nan 8.190 nan 0.000 0.480 114 R N 3.206 123.692 120.500 -0.023 0.000 4.556 114 R HA 0.117 4.464 4.340 0.011 0.000 0.197 114 R C 0.553 176.949 176.300 0.160 0.000 1.791 114 R CA 0.011 56.148 56.100 0.060 0.000 1.526 114 R CB -0.112 30.214 30.300 0.044 0.000 1.410 114 R HN 0.715 nan 8.270 nan 0.000 0.826 115 E N 2.202 122.444 120.200 0.071 0.000 2.354 115 E HA -0.034 4.322 4.350 0.011 0.000 0.260 115 E C -0.330 176.321 176.600 0.085 0.000 1.405 115 E CA -0.295 56.159 56.400 0.090 0.000 1.728 115 E CB 0.043 29.782 29.700 0.065 0.000 1.471 115 E HN 0.405 nan 8.360 nan 0.000 0.441 116 D N -0.876 119.605 120.400 0.136 0.000 2.627 116 D HA 0.152 4.799 4.640 0.011 0.000 0.259 116 D C 0.806 177.206 176.300 0.167 0.000 1.164 116 D CA -0.625 53.448 54.000 0.121 0.000 1.087 116 D CB 0.923 41.782 40.800 0.098 0.000 1.217 116 D HN -0.003 nan 8.370 nan 0.000 0.630 117 R N -0.785 119.790 120.500 0.125 0.000 2.225 117 R HA 0.182 4.529 4.340 0.011 0.000 0.194 117 R C 1.856 178.239 176.300 0.137 0.000 0.949 117 R CA 0.611 56.786 56.100 0.125 0.000 1.088 117 R CB -0.847 29.479 30.300 0.042 0.000 1.106 117 R HN 0.298 nan 8.270 nan 0.000 0.566 118 V N 1.017 120.976 119.914 0.075 0.000 2.407 118 V HA -0.189 3.937 4.120 0.011 0.000 0.248 118 V C 1.819 177.916 176.094 0.005 0.000 1.055 118 V CA 2.490 64.807 62.300 0.028 0.000 1.049 118 V CB -0.383 31.443 31.823 0.005 0.000 0.662 118 V HN 0.633 nan 8.190 nan 0.000 0.455 119 S N -0.879 114.819 115.700 -0.003 0.000 2.383 119 S HA -0.287 4.189 4.470 0.011 0.000 0.229 119 S C 1.900 176.382 174.600 -0.196 0.000 1.030 119 S CA 1.721 59.854 58.200 -0.112 0.000 1.002 119 S CB -0.922 62.190 63.200 -0.147 0.000 0.829 119 S HN 0.810 nan 8.310 nan 0.000 0.467 120 H N 1.273 120.323 119.070 -0.034 0.000 2.491 120 H HA 0.177 4.747 4.556 0.023 0.000 0.290 120 H C 1.939 177.216 175.328 -0.085 0.000 1.050 120 H CA 1.252 57.274 56.048 -0.043 0.000 1.309 120 H CB -0.152 29.607 29.762 -0.004 0.000 1.392 120 H HN 0.416 nan 8.280 nan 0.000 0.554 121 L N -0.077 121.157 121.223 0.019 0.000 2.395 121 L HA -0.066 4.281 4.340 0.011 0.000 0.218 121 L C 2.263 179.068 176.870 -0.107 0.000 1.130 121 L CA 0.460 55.278 54.840 -0.037 0.000 0.826 121 L CB -0.133 41.917 42.059 -0.016 0.000 0.941 121 L HN 0.214 nan 8.230 nan 0.000 0.451 122 M N -1.125 118.388 119.600 -0.145 0.000 2.325 122 M HA 0.113 4.600 4.480 0.011 0.000 0.265 122 M C 0.040 176.150 176.300 -0.316 0.000 1.094 122 M CA 0.985 56.163 55.300 -0.203 0.000 1.161 122 M CB 0.624 33.105 32.600 -0.197 0.000 1.358 122 M HN 0.074 nan 8.290 nan 0.000 0.446 123 I N -1.754 118.595 120.570 -0.369 0.000 2.947 123 I HA 0.271 4.448 4.170 0.011 0.000 0.301 123 I C -1.509 174.393 176.117 -0.357 0.000 1.453 123 I CA -1.106 59.893 61.300 -0.502 0.000 0.984 123 I CB 1.246 38.856 38.000 -0.650 0.000 1.333 123 I HN -0.021 nan 8.210 nan 0.000 0.475 124 Y N 3.198 123.475 120.300 -0.040 0.000 2.550 124 Y HA 0.141 4.689 4.550 -0.003 0.000 0.343 124 Y C 1.923 177.876 175.900 0.089 0.000 1.245 124 Y CA 0.897 59.028 58.100 0.052 0.000 1.462 124 Y CB 0.343 38.842 38.460 0.066 0.000 1.340 124 Y HN 0.622 nan 8.280 nan 0.000 0.604 125 S N -0.774 115.123 115.700 0.328 0.000 2.419 125 S HA -0.213 4.264 4.470 0.011 0.000 0.235 125 S C 1.199 175.931 174.600 0.220 0.000 1.019 125 S CA 1.545 59.920 58.200 0.290 0.000 0.982 125 S CB -0.271 63.158 63.200 0.381 0.000 0.789 125 S HN 0.749 nan 8.310 nan 0.000 0.490 126 D N 0.787 121.323 120.400 0.227 0.000 2.263 126 D HA 0.063 4.710 4.640 0.011 0.000 0.208 126 D C 0.244 176.645 176.300 0.168 0.000 0.971 126 D CA 0.392 54.491 54.000 0.166 0.000 0.867 126 D CB -0.400 40.479 40.800 0.132 0.000 0.929 126 D HN 0.549 nan 8.370 nan 0.000 0.492 127 F N 2.636 122.619 119.950 0.054 0.000 2.456 127 F HA 0.215 4.745 4.527 0.006 0.000 0.358 127 F C -1.942 173.852 175.800 -0.010 0.000 1.095 127 F CA -2.039 55.975 58.000 0.023 0.000 1.216 127 F CB 0.704 39.715 39.000 0.019 0.000 1.125 127 F HN -0.191 nan 8.300 nan 0.000 0.549 128 P HA 0.192 nan 4.420 nan 0.000 0.280 128 P C -1.444 175.757 177.300 -0.166 0.000 1.244 128 P CA -0.448 62.494 63.100 -0.263 0.000 0.784 128 P CB 1.323 32.845 31.700 -0.296 0.000 0.913 129 A N 3.639 126.442 122.820 -0.028 0.000 2.457 129 A HA 0.404 4.730 4.320 0.011 0.000 0.298 129 A C -0.120 177.445 177.584 -0.032 0.000 1.288 129 A CA -0.262 51.780 52.037 0.008 0.000 0.956 129 A CB -0.469 18.537 19.000 0.011 0.000 1.135 129 A HN 0.477 nan 8.150 nan 0.000 0.535 130 V N 2.930 122.824 119.914 -0.033 0.000 2.709 130 V HA 0.717 4.844 4.120 0.011 0.000 0.308 130 V C 0.421 176.502 176.094 -0.022 0.000 1.062 130 V CA -0.184 62.086 62.300 -0.051 0.000 0.901 130 V CB 1.780 33.547 31.823 -0.093 0.000 1.003 130 V HN 1.316 nan 8.190 nan 0.000 0.425 131 A N 3.986 126.793 122.820 -0.022 0.000 2.425 131 A HA 0.358 4.684 4.320 0.011 0.000 0.242 131 A C 0.141 177.734 177.584 0.015 0.000 1.077 131 A CA 0.166 52.205 52.037 0.003 0.000 0.781 131 A CB -0.012 19.006 19.000 0.031 0.000 1.020 131 A HN 1.057 nan 8.150 nan 0.000 0.494 132 D N 0.024 120.442 120.400 0.029 0.000 2.458 132 D HA 0.030 4.677 4.640 0.011 0.000 0.243 132 D C 0.880 177.236 176.300 0.094 0.000 1.146 132 D CA 0.354 54.390 54.000 0.060 0.000 0.877 132 D CB 0.180 41.008 40.800 0.046 0.000 1.176 132 D HN 0.513 nan 8.370 nan 0.000 0.461 133 Y N 3.737 124.057 120.300 0.034 0.000 2.081 133 Y HA -0.252 4.304 4.550 0.010 0.000 0.280 133 Y C 1.977 177.953 175.900 0.126 0.000 1.163 133 Y CA 2.446 60.589 58.100 0.072 0.000 1.135 133 Y CB -0.331 38.153 38.460 0.040 0.000 0.970 133 Y HN 0.720 nan 8.280 nan 0.000 0.498 134 E N -0.409 119.782 120.200 -0.015 0.000 2.097 134 E HA -0.210 4.147 4.350 0.011 0.000 0.196 134 E C 2.029 178.533 176.600 -0.160 0.000 1.000 134 E CA 2.160 58.489 56.400 -0.119 0.000 0.804 134 E CB -0.351 29.387 29.700 0.063 0.000 0.740 134 E HN 0.382 nan 8.360 nan 0.000 0.454 135 V N 0.418 120.290 119.914 -0.070 0.000 2.343 135 V HA -0.250 3.877 4.120 0.011 0.000 0.247 135 V C 2.178 178.214 176.094 -0.098 0.000 1.051 135 V CA 2.067 64.325 62.300 -0.070 0.000 1.036 135 V CB -0.826 30.974 31.823 -0.039 0.000 0.654 135 V HN 0.444 nan 8.190 nan 0.000 0.451 136 Y N 1.514 121.686 120.300 -0.213 0.000 2.181 136 Y HA -0.190 4.367 4.550 0.012 0.000 0.288 136 Y C 2.372 178.111 175.900 -0.269 0.000 1.146 136 Y CA 1.625 59.605 58.100 -0.201 0.000 1.164 136 Y CB -0.510 37.858 38.460 -0.155 0.000 0.982 136 Y HN 0.136 nan 8.280 nan 0.000 0.515 137 A N -0.479 122.075 122.820 -0.443 0.000 1.902 137 A HA -0.167 4.159 4.320 0.011 0.000 0.217 137 A C 2.197 179.585 177.584 -0.327 0.000 1.181 137 A CA 2.239 53.978 52.037 -0.497 0.000 0.623 137 A CB -1.330 17.236 19.000 -0.723 0.000 0.818 137 A HN 0.527 nan 8.150 nan 0.000 0.443 138 T N 0.591 114.991 114.554 -0.255 0.000 2.746 138 T HA -0.092 4.265 4.350 0.011 0.000 0.267 138 T C 1.820 176.412 174.700 -0.180 0.000 1.039 138 T CA 1.437 63.434 62.100 -0.172 0.000 1.142 138 T CB -0.425 68.370 68.868 -0.122 0.000 0.866 138 T HN 0.353 nan 8.240 nan 0.000 0.444 139 L N 1.215 122.307 121.223 -0.218 0.000 2.012 139 L HA -0.165 4.181 4.340 0.011 0.000 0.210 139 L C 2.700 179.435 176.870 -0.226 0.000 1.073 139 L CA 1.120 55.831 54.840 -0.214 0.000 0.748 139 L CB -0.635 41.287 42.059 -0.229 0.000 0.891 139 L HN 0.228 nan 8.230 nan 0.000 0.431 140 N N -0.353 118.157 118.700 -0.316 0.000 2.120 140 N HA -0.245 4.502 4.740 0.011 0.000 0.188 140 N C 1.828 177.234 175.510 -0.173 0.000 1.024 140 N CA 1.403 54.287 53.050 -0.276 0.000 0.852 140 N CB -0.191 38.072 38.487 -0.374 0.000 1.003 140 N HN 0.472 nan 8.380 nan 0.000 0.424 141 Q N 0.859 120.565 119.800 -0.156 0.000 2.016 141 Q HA -0.078 4.269 4.340 0.011 0.000 0.200 141 Q C 1.923 177.875 176.000 -0.081 0.000 0.978 141 Q CA 1.360 57.103 55.803 -0.099 0.000 0.833 141 Q CB 0.027 28.713 28.738 -0.086 0.000 0.895 141 Q HN 0.046 nan 8.270 nan 0.000 0.427 142 V N 1.440 121.302 119.914 -0.086 0.000 2.287 142 V HA -0.305 3.822 4.120 0.011 0.000 0.248 142 V C 2.493 178.551 176.094 -0.061 0.000 1.053 142 V CA 1.917 64.180 62.300 -0.062 0.000 1.027 142 V CB -1.207 30.577 31.823 -0.064 0.000 0.646 142 V HN 0.573 nan 8.190 nan 0.000 0.447 143 A N -0.243 122.528 122.820 -0.082 0.000 1.908 143 A HA -0.311 4.016 4.320 0.011 0.000 0.218 143 A C 2.298 179.843 177.584 -0.064 0.000 1.181 143 A CA 2.209 54.202 52.037 -0.074 0.000 0.627 143 A CB -0.548 18.397 19.000 -0.093 0.000 0.818 143 A HN 0.703 nan 8.150 nan 0.000 0.445 144 E N -0.008 120.151 120.200 -0.069 0.000 2.051 144 E HA -0.235 4.121 4.350 0.011 0.000 0.192 144 E C 1.834 178.410 176.600 -0.041 0.000 0.991 144 E CA 1.384 57.750 56.400 -0.057 0.000 0.799 144 E CB -0.251 29.414 29.700 -0.058 0.000 0.748 144 E HN 0.728 nan 8.360 nan 0.000 0.449 145 E N 0.318 120.496 120.200 -0.037 0.000 2.160 145 E HA -0.163 4.194 4.350 0.011 0.000 0.195 145 E C 1.986 178.575 176.600 -0.019 0.000 0.991 145 E CA 1.046 57.431 56.400 -0.025 0.000 0.810 145 E CB -0.064 29.623 29.700 -0.021 0.000 0.742 145 E HN 0.390 nan 8.360 nan 0.000 0.466 146 L N 0.330 121.540 121.223 -0.021 0.000 2.599 146 L HA 0.068 4.414 4.340 0.011 0.000 0.230 146 L C 0.132 176.992 176.870 -0.017 0.000 1.141 146 L CA 0.054 54.886 54.840 -0.013 0.000 0.877 146 L CB -0.253 41.802 42.059 -0.007 0.000 1.009 146 L HN -0.008 nan 8.230 nan 0.000 0.447 147 K N -0.108 120.277 120.400 -0.025 0.000 3.071 147 K HA -0.162 4.165 4.320 0.011 0.000 0.262 147 K C -0.587 175.994 176.600 -0.032 0.000 0.977 147 K CA 0.101 56.371 56.287 -0.029 0.000 0.721 147 K CB -1.706 30.781 32.500 -0.021 0.000 1.293 147 K HN 0.082 nan 8.250 nan 0.000 0.475 148 V N 1.146 121.037 119.914 -0.038 0.000 2.350 148 V HA 0.241 4.368 4.120 0.011 0.000 0.276 148 V C -1.810 174.247 176.094 -0.060 0.000 1.028 148 V CA -1.818 60.459 62.300 -0.039 0.000 0.860 148 V CB 1.210 33.014 31.823 -0.032 0.000 0.990 148 V HN 0.059 nan 8.190 nan 0.000 0.453 149 P HA 0.294 nan 4.420 nan 0.000 0.271 149 P C -0.707 176.509 177.300 -0.140 0.000 1.216 149 P CA 0.083 63.107 63.100 -0.127 0.000 0.771 149 P CB 0.906 32.527 31.700 -0.133 0.000 0.864 150 V N 0.272 120.066 119.914 -0.199 0.000 2.962 150 V HA 0.630 4.757 4.120 0.011 0.000 0.313 150 V C -0.814 175.124 176.094 -0.259 0.000 1.099 150 V CA -1.027 61.194 62.300 -0.133 0.000 0.971 150 V CB 1.665 33.451 31.823 -0.063 0.000 1.028 150 V HN 0.178 nan 8.190 nan 0.000 0.430 151 F N 1.705 121.668 119.950 0.022 0.000 2.403 151 F HA 0.614 5.148 4.527 0.012 0.000 0.326 151 F C 0.759 176.595 175.800 0.060 0.000 1.081 151 F CA -0.373 57.652 58.000 0.041 0.000 1.041 151 F CB 1.507 40.535 39.000 0.046 0.000 1.234 151 F HN 0.557 nan 8.300 nan 0.000 0.503 152 N N 0.512 119.374 118.700 0.270 0.000 2.272 152 N HA 0.752 5.498 4.740 0.011 0.000 0.305 152 N C -0.360 175.289 175.510 0.231 0.000 1.103 152 N CA -0.461 52.746 53.050 0.261 0.000 0.791 152 N CB 2.176 40.840 38.487 0.295 0.000 1.356 152 N HN 0.843 nan 8.380 nan 0.000 0.486 153 G N 0.131 109.056 108.800 0.208 0.000 2.342 153 G HA2 0.329 4.296 3.960 0.011 0.000 0.297 153 G HA3 0.329 4.296 3.960 0.011 0.000 0.297 153 G C -1.472 173.478 174.900 0.084 0.000 1.313 153 G CA -0.733 44.441 45.100 0.122 0.000 0.830 153 G HN 0.385 nan 8.290 nan 0.000 0.506 154 I N 0.941 121.530 120.570 0.031 0.000 2.440 154 I HA 0.474 4.650 4.170 0.011 0.000 0.294 154 I C 0.658 176.753 176.117 -0.037 0.000 0.995 154 I CA -0.408 60.886 61.300 -0.010 0.000 1.306 154 I CB 1.808 39.786 38.000 -0.036 0.000 1.407 154 I HN 0.377 nan 8.210 nan 0.000 0.501 155 S N 5.612 121.273 115.700 -0.065 0.000 2.489 155 S HA 0.420 4.897 4.470 0.011 0.000 0.291 155 S C -0.630 173.860 174.600 -0.183 0.000 1.151 155 S CA -0.741 57.373 58.200 -0.144 0.000 1.082 155 S CB 0.995 64.061 63.200 -0.224 0.000 1.019 155 S HN 0.399 nan 8.310 nan 0.000 0.492 156 L N 5.362 126.458 121.223 -0.211 0.000 2.325 156 L HA 0.438 4.785 4.340 0.011 0.000 0.284 156 L C -0.325 176.432 176.870 -0.188 0.000 1.089 156 L CA 0.573 55.262 54.840 -0.252 0.000 0.836 156 L CB 0.515 42.438 42.059 -0.226 0.000 1.184 156 L HN 0.578 nan 8.230 nan 0.000 0.444 157 S N 3.660 119.269 115.700 -0.153 0.000 2.415 157 S HA 0.371 4.848 4.470 0.011 0.000 0.313 157 S C -0.028 174.544 174.600 -0.047 0.000 1.067 157 S CA -0.381 57.764 58.200 -0.091 0.000 1.099 157 S CB 0.522 63.692 63.200 -0.050 0.000 0.991 157 S HN 0.718 nan 8.310 nan 0.000 0.491 158 S N 1.847 117.526 115.700 -0.034 0.000 2.478 158 S HA 0.272 4.749 4.470 0.011 0.000 0.312 158 S C 0.330 174.945 174.600 0.025 0.000 1.094 158 S CA -0.779 57.422 58.200 0.001 0.000 1.081 158 S CB 0.808 64.007 63.200 -0.002 0.000 1.007 158 S HN 0.532 nan 8.310 nan 0.000 0.475 159 D N 2.978 123.401 120.400 0.039 0.000 2.350 159 D HA -0.008 4.638 4.640 0.011 0.000 0.216 159 D C 0.539 176.882 176.300 0.071 0.000 0.968 159 D CA 0.945 54.976 54.000 0.051 0.000 0.894 159 D CB -0.002 40.824 40.800 0.043 0.000 0.909 159 D HN 0.544 nan 8.370 nan 0.000 0.520 160 M N 0.095 119.735 119.600 0.067 0.000 2.113 160 M HA 0.145 4.632 4.480 0.011 0.000 0.352 160 M C -0.149 176.201 176.300 0.084 0.000 1.170 160 M CA -0.516 54.840 55.300 0.094 0.000 1.053 160 M CB 1.153 33.800 32.600 0.079 0.000 1.601 160 M HN -0.090 nan 8.290 nan 0.000 0.459 161 Y N 4.829 125.114 120.300 -0.025 0.000 2.314 161 Y HA 0.250 4.806 4.550 0.010 0.000 0.294 161 Y C -0.670 175.067 175.900 -0.272 0.000 1.139 161 Y CA 0.842 58.830 58.100 -0.187 0.000 1.162 161 Y CB 0.394 38.684 38.460 -0.284 0.000 1.121 161 Y HN 0.600 nan 8.280 nan 0.000 0.529 162 Y N 3.965 124.450 120.300 0.308 0.000 2.425 162 Y HA 0.306 4.862 4.550 0.010 0.000 0.347 162 Y C -1.966 174.023 175.900 0.148 0.000 0.976 162 Y CA -3.054 55.161 58.100 0.191 0.000 1.190 162 Y CB -0.090 38.470 38.460 0.166 0.000 1.136 162 Y HN 0.092 nan 8.280 nan 0.000 0.517 163 P HA 0.069 nan 4.420 nan 0.000 0.269 163 P C -0.675 176.725 177.300 0.166 0.000 1.215 163 P CA 0.181 63.381 63.100 0.167 0.000 0.780 163 P CB 1.206 32.953 31.700 0.078 0.000 0.898 164 H N 0.357 119.464 119.070 0.062 0.000 2.669 164 H HA 0.335 4.900 4.556 0.014 0.000 0.318 164 H C 1.367 176.713 175.328 0.030 0.000 1.429 164 H CA -0.438 55.637 56.048 0.046 0.000 1.460 164 H CB 0.992 30.777 29.762 0.038 0.000 1.784 164 H HN 0.278 nan 8.280 nan 0.000 0.750 165 K N 0.169 120.653 120.400 0.140 0.000 2.361 165 K HA 0.128 4.455 4.320 0.011 0.000 0.194 165 K C 0.886 177.521 176.600 0.059 0.000 1.032 165 K CA 0.595 56.919 56.287 0.063 0.000 1.048 165 K CB 0.651 33.173 32.500 0.037 0.000 0.842 165 K HN 0.345 nan 8.250 nan 0.000 0.526 166 I N 1.226 121.841 120.570 0.076 0.000 2.899 166 I HA 0.055 4.231 4.170 0.011 0.000 0.257 166 I C 1.116 177.252 176.117 0.033 0.000 1.115 166 I CA 0.216 61.545 61.300 0.047 0.000 1.451 166 I CB 0.351 38.379 38.000 0.046 0.000 1.251 166 I HN 0.004 nan 8.210 nan 0.000 0.456 167 I N -0.040 120.553 120.570 0.038 0.000 2.603 167 I HA 0.561 4.738 4.170 0.011 0.000 0.300 167 I C -2.621 173.511 176.117 0.024 0.000 1.017 167 I CA -2.024 59.288 61.300 0.021 0.000 1.098 167 I CB 1.567 39.573 38.000 0.010 0.000 1.279 167 I HN -0.140 nan 8.210 nan 0.000 0.437 168 P HA 0.182 nan 4.420 nan 0.000 0.274 168 P C 0.023 177.327 177.300 0.005 0.000 1.231 168 P CA -0.016 63.087 63.100 0.005 0.000 0.790 168 P CB 0.847 32.539 31.700 -0.013 0.000 0.951 169 T N -0.837 113.722 114.554 0.009 0.000 2.766 169 T HA 0.194 4.551 4.350 0.011 0.000 0.295 169 T C 0.826 175.518 174.700 -0.013 0.000 1.024 169 T CA -0.443 61.664 62.100 0.011 0.000 1.018 169 T CB 0.474 69.350 68.868 0.013 0.000 1.002 169 T HN 0.357 nan 8.240 nan 0.000 0.532 170 R N 0.532 121.034 120.500 0.004 0.000 2.515 170 R HA 0.281 4.627 4.340 0.011 0.000 0.294 170 R C 1.338 177.643 176.300 0.010 0.000 1.021 170 R CA -0.310 55.743 56.100 -0.078 0.000 1.081 170 R CB -0.248 29.934 30.300 -0.196 0.000 1.263 170 R HN 0.436 nan 8.270 nan 0.000 0.557 171 L N 1.166 122.413 121.223 0.040 0.000 2.017 171 L HA -0.190 4.156 4.340 0.011 0.000 0.208 171 L C 2.068 178.956 176.870 0.030 0.000 1.073 171 L CA 1.894 56.766 54.840 0.054 0.000 0.745 171 L CB -0.215 41.845 42.059 0.002 0.000 0.894 171 L HN 0.227 nan 8.230 nan 0.000 0.432 172 E N -0.786 119.406 120.200 -0.013 0.000 2.072 172 E HA -0.206 4.150 4.350 0.011 0.000 0.191 172 E C 1.769 178.344 176.600 -0.041 0.000 0.985 172 E CA 1.151 57.538 56.400 -0.022 0.000 0.801 172 E CB -0.124 29.558 29.700 -0.030 0.000 0.750 172 E HN 0.489 nan 8.360 nan 0.000 0.452 173 D N 0.150 120.485 120.400 -0.107 0.000 2.123 173 D HA -0.163 4.483 4.640 0.011 0.000 0.196 173 D C 1.765 177.971 176.300 -0.156 0.000 0.992 173 D CA 1.176 55.065 54.000 -0.186 0.000 0.833 173 D CB -0.263 40.332 40.800 -0.341 0.000 0.954 173 D HN 0.222 nan 8.370 nan 0.000 0.455 174 Y N 0.752 121.042 120.300 -0.017 0.000 2.314 174 Y HA -0.072 4.481 4.550 0.005 0.000 0.293 174 Y C 2.705 178.593 175.900 -0.020 0.000 1.129 174 Y CA 0.536 58.625 58.100 -0.018 0.000 1.201 174 Y CB -0.740 37.707 38.460 -0.022 0.000 0.999 174 Y HN -0.114 nan 8.280 nan 0.000 0.541 175 S N 0.213 115.981 115.700 0.114 0.000 2.359 175 S HA -0.237 4.240 4.470 0.011 0.000 0.224 175 S C 2.031 176.653 174.600 0.037 0.000 1.035 175 S CA 1.693 59.924 58.200 0.052 0.000 1.018 175 S CB -0.178 63.036 63.200 0.023 0.000 0.876 175 S HN 0.461 nan 8.310 nan 0.000 0.448 176 K N 0.719 121.132 120.400 0.022 0.000 2.147 176 K HA 0.042 4.368 4.320 0.011 0.000 0.205 176 K C 1.909 178.525 176.600 0.025 0.000 1.049 176 K CA 1.112 57.405 56.287 0.011 0.000 0.936 176 K CB -0.255 32.238 32.500 -0.012 0.000 0.722 176 K HN 0.426 nan 8.250 nan 0.000 0.446 177 A N 1.298 124.149 122.820 0.053 0.000 2.302 177 A HA 0.009 4.336 4.320 0.011 0.000 0.219 177 A C -0.065 177.562 177.584 0.072 0.000 1.243 177 A CA -0.011 52.071 52.037 0.075 0.000 0.856 177 A CB -0.191 18.892 19.000 0.139 0.000 0.893 177 A HN 0.373 nan 8.150 nan 0.000 0.491 178 N N -1.514 117.220 118.700 0.056 0.000 2.829 178 N HA -0.130 4.617 4.740 0.011 0.000 0.250 178 N C -0.162 175.370 175.510 0.036 0.000 1.090 178 N CA 0.966 54.040 53.050 0.041 0.000 0.781 178 N CB -2.031 36.478 38.487 0.036 0.000 1.124 178 N HN 0.273 nan 8.380 nan 0.000 0.559 179 V N 0.773 120.714 119.914 0.046 0.000 2.585 179 V HA 0.258 4.385 4.120 0.011 0.000 0.296 179 V C 1.880 177.971 176.094 -0.005 0.000 1.035 179 V CA 0.772 63.079 62.300 0.011 0.000 1.084 179 V CB 1.276 33.097 31.823 -0.002 0.000 0.953 179 V HN 0.428 nan 8.190 nan 0.000 0.483 180 A N 5.312 128.121 122.820 -0.017 0.000 1.843 180 A HA 0.294 4.621 4.320 0.011 0.000 0.213 180 A C 0.877 178.424 177.584 -0.061 0.000 1.202 180 A CA 1.633 53.652 52.037 -0.030 0.000 0.607 180 A CB -0.032 18.972 19.000 0.005 0.000 0.847 180 A HN 1.208 nan 8.150 nan 0.000 0.445 181 V N -4.392 115.477 119.914 -0.075 0.000 3.167 181 V HA 0.815 4.941 4.120 0.011 0.000 0.310 181 V C -0.640 175.363 176.094 -0.152 0.000 1.207 181 V CA -0.686 61.548 62.300 -0.110 0.000 1.059 181 V CB 1.353 33.108 31.823 -0.113 0.000 1.079 181 V HN 0.597 nan 8.190 nan 0.000 0.446 182 V N 1.782 121.592 119.914 -0.174 0.000 2.686 182 V HA 0.943 5.070 4.120 0.011 0.000 0.306 182 V C -0.653 175.308 176.094 -0.221 0.000 1.065 182 V CA 0.445 62.634 62.300 -0.185 0.000 0.894 182 V CB 1.643 33.385 31.823 -0.135 0.000 1.004 182 V HN 1.451 nan 8.190 nan 0.000 0.424 183 E N 5.703 125.759 120.200 -0.239 0.000 2.245 183 E HA 0.554 4.910 4.350 0.011 0.000 0.199 183 E C -0.416 176.124 176.600 -0.099 0.000 0.951 183 E CA -0.565 55.721 56.400 -0.190 0.000 0.866 183 E CB 1.059 30.556 29.700 -0.339 0.000 2.026 183 E HN 0.408 nan 8.360 nan 0.000 0.436 184 M N -0.770 118.814 119.600 -0.028 0.000 2.268 184 M HA 0.377 4.863 4.480 0.011 0.000 0.355 184 M C -0.154 176.170 176.300 0.041 0.000 0.938 184 M CA 0.267 55.581 55.300 0.023 0.000 1.025 184 M CB 0.779 33.421 32.600 0.070 0.000 1.773 184 M HN 0.477 nan 8.290 nan 0.000 0.613 185 E N -0.598 119.637 120.200 0.059 0.000 2.555 185 E HA 0.105 4.462 4.350 0.011 0.000 0.209 185 E C 1.459 178.142 176.600 0.139 0.000 0.847 185 E CA 0.096 56.554 56.400 0.096 0.000 1.438 185 E CB 0.692 30.439 29.700 0.079 0.000 1.420 185 E HN 0.066 nan 8.360 nan 0.000 0.755 186 V N 0.856 120.844 119.914 0.123 0.000 2.667 186 V HA -0.114 4.013 4.120 0.011 0.000 0.252 186 V C 2.025 178.162 176.094 0.071 0.000 1.065 186 V CA 1.895 64.282 62.300 0.145 0.000 1.083 186 V CB -0.169 31.817 31.823 0.273 0.000 0.692 186 V HN 0.375 nan 8.190 nan 0.000 0.468 187 A N -0.702 122.141 122.820 0.040 0.000 1.908 187 A HA -0.221 4.106 4.320 0.011 0.000 0.218 187 A C 2.338 179.947 177.584 0.042 0.000 1.181 187 A CA 2.623 54.675 52.037 0.025 0.000 0.627 187 A CB -1.007 17.995 19.000 0.004 0.000 0.818 187 A HN 0.529 nan 8.150 nan 0.000 0.445 188 T N 0.076 114.673 114.554 0.071 0.000 2.708 188 T HA -0.134 4.223 4.350 0.011 0.000 0.266 188 T C 1.858 176.628 174.700 0.116 0.000 1.037 188 T CA 1.486 63.644 62.100 0.095 0.000 1.146 188 T CB -0.432 68.510 68.868 0.123 0.000 0.865 188 T HN 0.352 nan 8.240 nan 0.000 0.435 189 L N 0.925 122.212 121.223 0.107 0.000 1.990 189 L HA -0.074 4.273 4.340 0.011 0.000 0.213 189 L C 2.345 179.154 176.870 -0.102 0.000 1.072 189 L CA 1.893 56.632 54.840 -0.167 0.000 0.755 189 L CB -0.681 41.068 42.059 -0.516 0.000 0.889 189 L HN 0.258 nan 8.230 nan 0.000 0.432 190 M N -1.807 117.771 119.600 -0.037 0.000 2.065 190 M HA -0.222 4.265 4.480 0.011 0.000 0.259 190 M C 2.096 178.425 176.300 0.048 0.000 1.069 190 M CA 1.996 57.294 55.300 -0.003 0.000 1.110 190 M CB -0.486 32.124 32.600 0.016 0.000 1.328 190 M HN 0.187 nan 8.290 nan 0.000 0.405 191 V N 0.366 120.326 119.914 0.076 0.000 2.255 191 V HA -0.343 3.784 4.120 0.011 0.000 0.247 191 V C 2.396 178.515 176.094 0.042 0.000 1.051 191 V CA 2.201 64.576 62.300 0.126 0.000 1.018 191 V CB -0.692 31.165 31.823 0.056 0.000 0.641 191 V HN 0.571 nan 8.190 nan 0.000 0.445 192 M N 0.354 119.960 119.600 0.009 0.000 2.080 192 M HA -0.142 4.345 4.480 0.011 0.000 0.260 192 M C 2.121 178.419 176.300 -0.003 0.000 1.068 192 M CA 2.388 57.686 55.300 -0.004 0.000 1.109 192 M CB -0.740 31.881 32.600 0.035 0.000 1.342 192 M HN 0.430 nan 8.290 nan 0.000 0.405 193 G N -0.339 108.454 108.800 -0.012 0.000 2.529 193 G HA2 -0.279 3.688 3.960 0.011 0.000 0.219 193 G HA3 -0.279 3.688 3.960 0.011 0.000 0.219 193 G C 1.301 176.217 174.900 0.027 0.000 1.177 193 G CA 1.744 46.836 45.100 -0.014 0.000 0.773 193 G HN 0.502 nan 8.290 nan 0.000 0.573 194 T N 1.343 115.942 114.554 0.075 0.000 2.746 194 T HA -0.019 4.338 4.350 0.011 0.000 0.267 194 T C 2.441 177.206 174.700 0.108 0.000 1.039 194 T CA 1.034 63.214 62.100 0.133 0.000 1.142 194 T CB -0.226 68.815 68.868 0.288 0.000 0.866 194 T HN 0.166 nan 8.240 nan 0.000 0.444 195 L N 0.211 121.464 121.223 0.051 0.000 2.131 195 L HA -0.026 4.320 4.340 0.011 0.000 0.210 195 L C 2.390 179.254 176.870 -0.010 0.000 1.092 195 L CA 1.320 56.144 54.840 -0.027 0.000 0.759 195 L CB -0.355 41.632 42.059 -0.121 0.000 0.903 195 L HN 0.148 nan 8.230 nan 0.000 0.435 196 R N -0.311 120.189 120.500 0.001 0.000 2.472 196 R HA 0.136 4.482 4.340 0.011 0.000 0.279 196 R C -0.141 176.166 176.300 0.011 0.000 0.953 196 R CA -0.178 55.923 56.100 0.001 0.000 1.088 196 R CB 0.491 30.789 30.300 -0.004 0.000 1.197 196 R HN 0.125 nan 8.270 nan 0.000 0.536 197 K N 0.551 120.965 120.400 0.023 0.000 3.125 197 K HA -0.124 4.202 4.320 0.011 0.000 0.268 197 K C -0.832 175.779 176.600 0.018 0.000 1.078 197 K CA 0.449 56.754 56.287 0.030 0.000 0.775 197 K CB -1.673 30.847 32.500 0.034 0.000 1.253 197 K HN 0.000 nan 8.250 nan 0.000 0.486 198 V N 1.114 121.029 119.914 0.002 0.000 2.495 198 V HA 0.216 4.342 4.120 0.011 0.000 0.298 198 V C 0.333 176.409 176.094 -0.030 0.000 1.031 198 V CA -0.807 61.477 62.300 -0.027 0.000 0.871 198 V CB 1.896 33.692 31.823 -0.044 0.000 0.988 198 V HN 0.135 nan 8.190 nan 0.000 0.432 199 K N 3.047 123.423 120.400 -0.041 0.000 2.276 199 K HA 0.565 4.892 4.320 0.011 0.000 0.283 199 K C 0.135 176.697 176.600 -0.063 0.000 1.044 199 K CA -0.207 56.065 56.287 -0.025 0.000 0.944 199 K CB 1.237 33.740 32.500 0.005 0.000 1.012 199 K HN 0.909 nan 8.250 nan 0.000 0.472 200 T N -1.100 113.423 114.554 -0.052 0.000 2.887 200 T HA 0.832 5.188 4.350 0.011 0.000 0.292 200 T C 0.046 174.713 174.700 -0.055 0.000 1.087 200 T CA -0.803 61.246 62.100 -0.086 0.000 1.009 200 T CB 2.218 71.016 68.868 -0.115 0.000 1.203 200 T HN 0.658 nan 8.240 nan 0.000 0.518 201 G N -1.424 107.334 108.800 -0.071 0.000 2.548 201 G HA2 0.686 4.653 3.960 0.011 0.000 0.301 201 G HA3 0.686 4.653 3.960 0.011 0.000 0.301 201 G C -0.901 173.963 174.900 -0.059 0.000 1.349 201 G CA -0.440 44.643 45.100 -0.028 0.000 0.792 201 G HN 1.290 nan 8.290 nan 0.000 0.481 202 G N -0.731 108.037 108.800 -0.053 0.000 2.753 202 G HA2 0.624 4.591 3.960 0.011 0.000 0.295 202 G HA3 0.624 4.591 3.960 0.011 0.000 0.295 202 G C -1.630 173.022 174.900 -0.414 0.000 1.437 202 G CA -0.404 44.560 45.100 -0.226 0.000 1.094 202 G HN 0.964 nan 8.290 nan 0.000 0.540 203 I N 1.296 121.377 120.570 -0.814 0.000 2.582 203 I HA 0.846 5.023 4.170 0.011 0.000 0.292 203 I C -1.581 173.986 176.117 -0.916 0.000 1.066 203 I CA -1.255 59.681 61.300 -0.607 0.000 1.053 203 I CB 1.758 39.576 38.000 -0.304 0.000 1.241 203 I HN 0.348 nan 8.210 nan 0.000 0.421 204 F N 6.825 126.791 119.950 0.026 0.000 2.588 204 F HA 0.539 5.074 4.527 0.012 0.000 0.310 204 F C -0.532 175.285 175.800 0.028 0.000 1.082 204 F CA -0.638 57.379 58.000 0.028 0.000 0.929 204 F CB 1.923 40.941 39.000 0.031 0.000 1.254 204 F HN 0.194 nan 8.300 nan 0.000 0.455 205 I N 2.526 123.217 120.570 0.201 0.000 2.404 205 I HA 0.492 4.668 4.170 0.011 0.000 0.293 205 I C -1.001 175.182 176.117 0.111 0.000 0.992 205 I CA -0.951 60.424 61.300 0.125 0.000 1.149 205 I CB 1.350 39.395 38.000 0.074 0.000 1.315 205 I HN 0.296 nan 8.210 nan 0.000 0.446 206 V N 7.644 127.605 119.914 0.078 0.000 2.446 206 V HA 0.068 4.195 4.120 0.011 0.000 0.276 206 V C 0.792 176.904 176.094 0.030 0.000 1.030 206 V CA 0.251 62.573 62.300 0.036 0.000 1.033 206 V CB 0.511 32.335 31.823 0.002 0.000 0.993 206 V HN 0.871 nan 8.190 nan 0.000 0.477 207 D N 3.074 123.489 120.400 0.024 0.000 2.539 207 D HA 0.197 4.843 4.640 0.011 0.000 0.232 207 D C 0.357 176.662 176.300 0.008 0.000 1.256 207 D CA 0.186 54.200 54.000 0.023 0.000 0.810 207 D CB 1.427 42.250 40.800 0.038 0.000 1.090 207 D HN 0.600 nan 8.370 nan 0.000 0.519 208 G N -0.164 108.629 108.800 -0.012 0.000 2.667 208 G HA2 0.458 4.425 3.960 0.011 0.000 0.298 208 G HA3 0.458 4.425 3.960 0.011 0.000 0.298 208 G C -1.080 173.791 174.900 -0.048 0.000 1.377 208 G CA -0.536 44.543 45.100 -0.036 0.000 0.964 208 G HN 0.199 nan 8.290 nan 0.000 0.493 209 C N 3.211 122.484 119.300 -0.046 0.000 3.169 209 C HA 0.367 4.834 4.460 0.011 0.000 0.232 209 C C -0.976 173.989 174.990 -0.042 0.000 1.316 209 C CA -1.190 57.807 59.018 -0.035 0.000 1.545 209 C CB 0.857 28.590 27.740 -0.011 0.000 1.785 209 C HN 0.678 nan 8.230 nan 0.000 0.454 210 P HA -0.027 nan 4.420 nan 0.000 0.233 210 P C 1.227 178.491 177.300 -0.060 0.000 1.167 210 P CA 0.691 63.727 63.100 -0.106 0.000 0.770 210 P CB 0.377 31.976 31.700 -0.168 0.000 0.837 211 L N -1.268 119.936 121.223 -0.030 0.000 2.179 211 L HA 0.084 4.431 4.340 0.011 0.000 0.208 211 L C 1.211 178.090 176.870 0.015 0.000 1.096 211 L CA 1.478 56.313 54.840 -0.009 0.000 0.779 211 L CB -0.683 41.376 42.059 0.000 0.000 0.922 211 L HN -0.028 nan 8.230 nan 0.000 0.443 212 K N -3.880 116.545 120.400 0.042 0.000 8.042 212 K HA -0.133 4.193 4.320 0.011 0.000 0.951 212 K C -1.292 175.414 176.600 0.177 0.000 0.926 212 K CA -0.729 55.617 56.287 0.098 0.000 0.980 212 K CB -0.902 31.640 32.500 0.070 0.000 1.861 212 K HN -0.188 nan 8.250 nan 0.000 0.910 213 W N 3.838 125.131 121.300 -0.013 0.000 2.409 213 W HA 0.121 4.788 4.660 0.010 0.000 0.338 213 W C -0.325 176.192 176.519 -0.003 0.000 1.273 213 W CA 1.788 59.131 57.345 -0.005 0.000 1.299 213 W CB -0.668 28.790 29.460 -0.003 0.000 1.192 213 W HN 0.444 nan 8.180 nan 0.000 0.565 214 D N 3.877 124.286 120.400 0.015 0.000 6.705 214 D HA -0.018 4.628 4.640 0.011 0.000 0.232 214 D C -1.369 174.879 176.300 -0.087 0.000 1.915 214 D CA 0.162 54.013 54.000 -0.249 0.000 1.775 214 D CB -0.516 40.094 40.800 -0.317 0.000 0.802 214 D HN 0.309 nan 8.370 nan 0.000 0.349 215 E N 0.453 120.613 120.200 -0.067 0.000 7.496 215 E HA 0.464 4.821 4.350 0.011 0.000 0.207 215 E C 0.290 176.899 176.600 0.016 0.000 0.884 215 E CA 0.741 57.100 56.400 -0.068 0.000 1.689 215 E CB -0.704 28.939 29.700 -0.094 0.000 0.893 215 E HN 1.385 nan 8.360 nan 0.000 0.267 216 G N 3.435 112.254 108.800 0.032 0.000 2.756 216 G HA2 0.104 4.071 3.960 0.011 0.000 0.678 216 G HA3 0.104 4.071 3.960 0.011 0.000 0.678 216 G C 0.041 175.023 174.900 0.136 0.000 1.349 216 G CA 1.034 46.162 45.100 0.047 0.000 0.847 216 G HN 1.662 nan 8.290 nan 0.000 0.548 217 D N -1.682 118.783 120.400 0.108 0.000 2.903 217 D HA -0.292 4.355 4.640 0.011 0.000 0.228 217 D C 1.011 177.442 176.300 0.219 0.000 1.178 217 D CA 2.295 56.377 54.000 0.137 0.000 0.740 217 D CB -1.330 39.508 40.800 0.064 0.000 1.077 217 D HN 1.890 nan 8.370 nan 0.000 0.419 218 F N 0.212 120.169 119.950 0.010 0.000 2.534 218 F HA -0.434 4.101 4.527 0.012 0.000 0.658 218 F C 1.462 177.280 175.800 0.030 0.000 0.520 218 F CA 4.364 62.378 58.000 0.023 0.000 0.825 218 F CB -1.690 37.322 39.000 0.021 0.000 1.549 218 F HN 0.830 nan 8.300 nan 0.000 0.258 219 D N -2.731 117.790 120.400 0.201 0.000 4.651 219 D HA -0.086 4.561 4.640 0.011 0.000 0.214 219 D C -0.556 175.798 176.300 0.089 0.000 1.040 219 D CA 0.367 54.423 54.000 0.093 0.000 0.939 219 D CB -1.399 39.422 40.800 0.034 0.000 0.873 219 D HN 0.587 nan 8.370 nan 0.000 0.619 220 N N 0.554 119.284 118.700 0.050 0.000 2.950 220 N HA 0.083 4.829 4.740 0.011 0.000 0.313 220 N C -0.110 175.422 175.510 0.037 0.000 1.213 220 N CA -0.079 52.994 53.050 0.039 0.000 1.184 220 N CB -0.199 38.303 38.487 0.024 0.000 1.454 220 N HN 0.263 nan 8.380 nan 0.000 0.532 221 N N 1.342 120.069 118.700 0.045 0.000 2.314 221 N HA 0.043 4.790 4.740 0.011 0.000 0.200 221 N C 0.726 176.255 175.510 0.032 0.000 1.135 221 N CA -0.263 52.807 53.050 0.034 0.000 0.835 221 N CB -0.057 38.450 38.487 0.033 0.000 0.989 221 N HN 0.498 nan 8.380 nan 0.000 0.478 222 L N -1.625 119.620 121.223 0.037 0.000 6.079 222 L HA -0.285 4.061 4.340 0.011 0.000 0.053 222 L C -1.036 175.854 176.870 0.032 0.000 2.692 222 L CA 1.525 56.385 54.840 0.034 0.000 1.472 222 L CB -1.553 40.523 42.059 0.028 0.000 2.948 222 L HN -0.084 nan 8.230 nan 0.000 1.052 223 V N 2.023 121.953 119.914 0.027 0.000 2.709 223 V HA 0.534 4.661 4.120 0.011 0.000 0.308 223 V C -2.221 173.883 176.094 0.017 0.000 1.062 223 V CA -0.993 61.320 62.300 0.022 0.000 0.901 223 V CB 1.595 33.430 31.823 0.020 0.000 1.003 223 V HN 0.735 nan 8.190 nan 0.000 0.425 224 P HA -0.080 nan 4.420 nan 0.000 0.266 224 P C 0.545 177.851 177.300 0.010 0.000 1.180 224 P CA 1.052 64.158 63.100 0.010 0.000 0.765 224 P CB 0.894 32.600 31.700 0.010 0.000 0.806 225 E N 0.899 121.103 120.200 0.007 0.000 4.256 225 E HA -0.302 4.055 4.350 0.011 0.000 0.163 225 E C 1.394 177.999 176.600 0.008 0.000 1.088 225 E CA 0.782 57.187 56.400 0.007 0.000 2.592 225 E CB -1.489 28.215 29.700 0.008 0.000 1.651 225 E HN 0.354 nan 8.360 nan 0.000 0.548 226 R N 0.863 121.370 120.500 0.012 0.000 2.096 226 R HA -0.085 4.262 4.340 0.011 0.000 0.235 226 R C 2.511 178.818 176.300 0.012 0.000 1.127 226 R CA 1.605 57.714 56.100 0.015 0.000 0.968 226 R CB -0.846 29.468 30.300 0.024 0.000 0.861 226 R HN 0.492 nan 8.270 nan 0.000 0.440 227 L N 1.608 122.838 121.223 0.011 0.000 2.012 227 L HA -0.162 4.184 4.340 0.011 0.000 0.210 227 L C 2.257 179.122 176.870 -0.007 0.000 1.073 227 L CA 1.984 56.827 54.840 0.005 0.000 0.748 227 L CB -0.640 41.423 42.059 0.007 0.000 0.891 227 L HN 0.190 nan 8.230 nan 0.000 0.431 228 E N -0.664 119.533 120.200 -0.005 0.000 2.058 228 E HA -0.273 4.084 4.350 0.011 0.000 0.194 228 E C 1.943 178.534 176.600 -0.015 0.000 0.997 228 E CA 1.508 57.902 56.400 -0.010 0.000 0.801 228 E CB -0.071 29.629 29.700 -0.001 0.000 0.746 228 E HN 0.570 nan 8.360 nan 0.000 0.450 229 N N 0.460 119.155 118.700 -0.009 0.000 2.043 229 N HA -0.211 4.536 4.740 0.011 0.000 0.193 229 N C 1.759 177.253 175.510 -0.027 0.000 1.037 229 N CA 1.425 54.468 53.050 -0.012 0.000 0.851 229 N CB -0.467 38.017 38.487 -0.005 0.000 1.027 229 N HN 0.290 nan 8.380 nan 0.000 0.422 230 M N 0.878 120.463 119.600 -0.026 0.000 2.080 230 M HA -0.095 4.391 4.480 0.011 0.000 0.260 230 M C 1.922 178.180 176.300 -0.070 0.000 1.068 230 M CA 1.282 56.556 55.300 -0.044 0.000 1.109 230 M CB -0.517 32.066 32.600 -0.028 0.000 1.342 230 M HN 0.069 nan 8.290 nan 0.000 0.405 231 I N 0.186 120.717 120.570 -0.065 0.000 2.208 231 I HA -0.359 3.818 4.170 0.011 0.000 0.245 231 I C 2.485 178.531 176.117 -0.119 0.000 1.097 231 I CA 1.564 62.811 61.300 -0.089 0.000 1.363 231 I CB -0.561 37.394 38.000 -0.075 0.000 1.051 231 I HN 0.360 nan 8.210 nan 0.000 0.413 232 K N 1.518 121.864 120.400 -0.090 0.000 2.063 232 K HA -0.185 4.142 4.320 0.011 0.000 0.208 232 K C 2.082 178.635 176.600 -0.078 0.000 1.048 232 K CA 1.533 57.769 56.287 -0.085 0.000 0.928 232 K CB -0.111 32.385 32.500 -0.007 0.000 0.713 232 K HN 0.229 nan 8.250 nan 0.000 0.442 233 I N 0.654 121.181 120.570 -0.071 0.000 2.179 233 I HA -0.292 3.884 4.170 0.011 0.000 0.242 233 I C 2.306 178.354 176.117 -0.115 0.000 1.088 233 I CA 1.181 62.434 61.300 -0.077 0.000 1.357 233 I CB -0.278 37.672 38.000 -0.082 0.000 1.051 233 I HN 0.159 nan 8.210 nan 0.000 0.409 234 S N 0.899 116.514 115.700 -0.142 0.000 2.359 234 S HA -0.186 4.290 4.470 0.011 0.000 0.223 234 S C 1.992 176.458 174.600 -0.225 0.000 1.039 234 S CA 1.518 59.611 58.200 -0.178 0.000 1.042 234 S CB -0.474 62.629 63.200 -0.162 0.000 0.915 234 S HN 0.312 nan 8.310 nan 0.000 0.439 235 L N 0.862 121.940 121.223 -0.241 0.000 2.027 235 L HA -0.118 4.229 4.340 0.011 0.000 0.206 235 L C 2.703 179.479 176.870 -0.157 0.000 1.074 235 L CA 1.398 56.044 54.840 -0.324 0.000 0.745 235 L CB -0.532 41.071 42.059 -0.760 0.000 0.898 235 L HN 0.252 nan 8.230 nan 0.000 0.433 236 E N 0.044 120.237 120.200 -0.011 0.000 2.085 236 E HA -0.190 4.166 4.350 0.011 0.000 0.194 236 E C 2.025 178.630 176.600 0.009 0.000 0.994 236 E CA 2.000 58.502 56.400 0.170 0.000 0.801 236 E CB -0.158 29.622 29.700 0.135 0.000 0.743 236 E HN 0.288 nan 8.360 nan 0.000 0.453 237 T N -0.509 113.988 114.554 -0.095 0.000 2.746 237 T HA -0.161 4.196 4.350 0.011 0.000 0.267 237 T C 2.025 176.604 174.700 -0.201 0.000 1.039 237 T CA 1.302 63.321 62.100 -0.134 0.000 1.142 237 T CB -0.637 68.137 68.868 -0.156 0.000 0.866 237 T HN 0.295 nan 8.240 nan 0.000 0.444 238 C N 1.600 120.675 119.300 -0.375 0.000 2.429 238 C HA 0.037 4.504 4.460 0.011 0.000 0.277 238 C C 3.212 177.887 174.990 -0.525 0.000 1.262 238 C CA 0.424 59.038 59.018 -0.673 0.000 1.733 238 C CB -1.424 25.437 27.740 -1.464 0.000 2.010 238 C HN 0.661 nan 8.230 nan 0.000 0.483 239 A N 0.206 122.859 122.820 -0.279 0.000 1.883 239 A HA -0.242 4.085 4.320 0.011 0.000 0.217 239 A C 2.250 179.868 177.584 0.057 0.000 1.186 239 A CA 1.884 53.987 52.037 0.109 0.000 0.624 239 A CB -0.658 18.535 19.000 0.322 0.000 0.822 239 A HN 0.642 nan 8.150 nan 0.000 0.444 240 R N -0.669 119.839 120.500 0.013 0.000 2.081 240 R HA -0.061 4.285 4.340 0.011 0.000 0.235 240 R C 2.003 178.318 176.300 0.025 0.000 1.131 240 R CA 1.527 57.636 56.100 0.014 0.000 0.960 240 R CB -0.353 29.942 30.300 -0.008 0.000 0.856 240 R HN 0.570 nan 8.270 nan 0.000 0.436 241 L N -0.584 120.645 121.223 0.011 0.000 2.109 241 L HA -0.032 4.315 4.340 0.011 0.000 0.207 241 L C 2.564 179.551 176.870 0.195 0.000 1.086 241 L CA 0.928 55.822 54.840 0.089 0.000 0.760 241 L CB -0.416 41.666 42.059 0.039 0.000 0.910 241 L HN 0.252 nan 8.230 nan 0.000 0.437 242 A N 0.207 123.101 122.820 0.123 0.000 1.933 242 A HA -0.194 4.133 4.320 0.011 0.000 0.218 242 A C 2.297 179.990 177.584 0.181 0.000 1.175 242 A CA 1.374 53.524 52.037 0.189 0.000 0.628 242 A CB -0.308 18.820 19.000 0.213 0.000 0.814 242 A HN 0.289 nan 8.150 nan 0.000 0.444 243 K N 0.122 120.595 120.400 0.121 0.000 2.074 243 K HA -0.196 4.130 4.320 0.011 0.000 0.209 243 K C 1.794 178.415 176.600 0.035 0.000 1.048 243 K CA 1.741 58.071 56.287 0.072 0.000 0.926 243 K CB -0.225 32.302 32.500 0.045 0.000 0.713 243 K HN 0.477 nan 8.250 nan 0.000 0.444 244 K N -0.344 120.068 120.400 0.020 0.000 2.283 244 K HA -0.131 4.195 4.320 0.011 0.000 0.202 244 K C 0.846 177.269 176.600 -0.295 0.000 1.048 244 K CA 1.038 57.237 56.287 -0.147 0.000 0.948 244 K CB 0.035 32.412 32.500 -0.205 0.000 0.742 244 K HN 0.219 nan 8.250 nan 0.000 0.458 245 Y N 0.672 120.984 120.300 0.019 0.000 2.681 245 Y HA 0.226 4.782 4.550 0.011 0.000 0.267 245 Y C 0.556 176.472 175.900 0.027 0.000 1.166 245 Y CA -0.489 57.624 58.100 0.022 0.000 1.209 245 Y CB 0.143 38.617 38.460 0.023 0.000 1.161 245 Y HN -0.125 nan 8.280 nan 0.000 0.534 246 L N 0.000 121.285 121.223 0.103 0.000 2.949 246 L HA 0.000 4.347 4.340 0.011 0.000 0.249 246 L CA 0.000 54.891 54.840 0.085 0.000 0.813 246 L CB 0.000 42.089 42.059 0.050 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502