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 2rds_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGDYTDCTPL LGDRAALDSF YEEHGYLFLR NVLDRDLVKT VAEQMREGLV DATA SEQUENCE ALGAADPHAT LEELTIDSFE SVDEVAMHDY VKYDAFWNNP STIKVFEQVF DATA SEQUENCE GEPVFVFLST TIRYYPSQAG SEEPSFHYLT PFHQDGFYIG PNQDFRTFWI DATA SEQUENCE PLIRTTRESG GVALADGSHR RGKRDHVLNE SFRRFGHPVR GIPPTEVSED DATA SEQUENCE EHLLHSPMEP GDILLFHAHM CHKSIPNLSK DPRLMRMSMD TRVQPAKSHR DATA SEQUENCE GFNAMTPWTE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.674 174.700 -0.043 0.000 1.109 5 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 5 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 6 G N 0.445 109.220 108.800 -0.042 0.000 2.494 6 G HA2 0.576 4.529 3.960 -0.012 0.000 0.270 6 G HA3 0.576 4.529 3.960 -0.012 0.000 0.270 6 G C -0.751 174.068 174.900 -0.135 0.000 1.423 6 G CA -0.483 44.575 45.100 -0.069 0.000 1.055 6 G HN 0.585 nan 8.290 nan 0.000 0.536 7 D N -1.089 119.230 120.400 -0.135 0.000 2.269 7 D HA 0.328 4.960 4.640 -0.012 0.000 0.244 7 D C -0.639 175.580 176.300 -0.136 0.000 0.992 7 D CA -0.179 53.673 54.000 -0.246 0.000 0.894 7 D CB 1.467 42.168 40.800 -0.166 0.000 1.248 7 D HN 0.124 nan 8.370 nan 0.000 0.468 8 Y N 0.486 120.670 120.300 -0.194 0.000 2.578 8 Y HA 0.048 4.613 4.550 0.025 0.000 0.339 8 Y C 1.359 177.365 175.900 0.177 0.000 1.231 8 Y CA -0.071 57.967 58.100 -0.104 0.000 1.461 8 Y CB -0.100 38.139 38.460 -0.370 0.000 1.323 8 Y HN -0.008 nan 8.280 nan 0.000 0.590 9 T N 2.976 117.852 114.554 0.536 0.000 2.794 9 T HA 0.024 4.366 4.350 -0.012 0.000 0.296 9 T C -0.278 174.639 174.700 0.360 0.000 0.949 9 T CA -0.646 61.671 62.100 0.362 0.000 1.101 9 T CB 0.152 69.190 68.868 0.284 0.000 0.905 9 T HN 0.430 nan 8.240 nan 0.000 0.516 10 D N 1.967 122.516 120.400 0.247 0.000 2.363 10 D HA 0.038 4.671 4.640 -0.012 0.000 0.263 10 D C 0.385 176.579 176.300 -0.178 0.000 1.258 10 D CA -0.554 53.454 54.000 0.014 0.000 0.907 10 D CB 0.327 41.097 40.800 -0.050 0.000 1.107 10 D HN 0.527 nan 8.370 nan 0.000 0.495 11 C N 2.801 121.932 119.300 -0.283 0.000 2.791 11 C HA 0.041 4.493 4.460 -0.012 0.000 0.270 11 C C 2.265 177.101 174.990 -0.256 0.000 1.257 11 C CA -0.119 58.662 59.018 -0.395 0.000 1.699 11 C CB -1.005 26.417 27.740 -0.531 0.000 1.904 11 C HN 0.686 nan 8.230 nan 0.000 0.603 12 T N 2.594 117.012 114.554 -0.227 0.000 2.699 12 T HA -0.140 4.202 4.350 -0.012 0.000 0.268 12 T C -0.436 174.195 174.700 -0.115 0.000 1.036 12 T CA 1.754 63.756 62.100 -0.163 0.000 1.147 12 T CB -1.345 67.423 68.868 -0.167 0.000 0.862 12 T HN 0.419 nan 8.240 nan 0.000 0.446 13 P HA 0.046 nan 4.420 nan 0.000 0.223 13 P C 1.086 178.348 177.300 -0.063 0.000 1.144 13 P CA 0.793 63.849 63.100 -0.073 0.000 0.783 13 P CB -0.255 31.406 31.700 -0.065 0.000 0.771 14 L N -2.126 119.045 121.223 -0.087 0.000 2.567 14 L HA 0.063 4.396 4.340 -0.012 0.000 0.225 14 L C 2.025 178.869 176.870 -0.044 0.000 1.119 14 L CA 0.131 54.933 54.840 -0.064 0.000 0.871 14 L CB -0.564 41.439 42.059 -0.092 0.000 1.036 14 L HN -0.034 nan 8.230 nan 0.000 0.459 15 L N 0.319 121.513 121.223 -0.049 0.000 2.187 15 L HA -0.139 4.194 4.340 -0.012 0.000 0.213 15 L C 2.284 179.148 176.870 -0.011 0.000 1.100 15 L CA 1.232 56.056 54.840 -0.027 0.000 0.765 15 L CB -0.600 41.444 42.059 -0.025 0.000 0.904 15 L HN 0.359 nan 8.230 nan 0.000 0.437 16 G N -1.811 106.982 108.800 -0.011 0.000 2.920 16 G HA2 -0.117 3.836 3.960 -0.012 0.000 0.208 16 G HA3 -0.117 3.836 3.960 -0.012 0.000 0.208 16 G C 0.066 174.968 174.900 0.004 0.000 1.159 16 G CA 0.034 45.132 45.100 -0.002 0.000 0.784 16 G HN 0.182 nan 8.290 nan 0.000 0.535 17 D N -0.532 119.871 120.400 0.005 0.000 2.358 17 D HA 0.222 4.854 4.640 -0.012 0.000 0.253 17 D C 1.396 177.708 176.300 0.020 0.000 1.288 17 D CA -0.685 53.323 54.000 0.013 0.000 0.950 17 D CB 1.326 42.135 40.800 0.014 0.000 1.197 17 D HN -0.061 nan 8.370 nan 0.000 0.550 18 R N 3.401 123.915 120.500 0.023 0.000 2.112 18 R HA -0.174 4.158 4.340 -0.012 0.000 0.242 18 R C 1.663 177.986 176.300 0.038 0.000 1.137 18 R CA 2.598 58.716 56.100 0.029 0.000 0.944 18 R CB -0.685 29.634 30.300 0.032 0.000 0.857 18 R HN 0.380 nan 8.270 nan 0.000 0.435 19 A N -0.015 122.829 122.820 0.040 0.000 1.877 19 A HA -0.027 4.285 4.320 -0.012 0.000 0.216 19 A C 2.426 180.047 177.584 0.062 0.000 1.186 19 A CA 2.056 54.121 52.037 0.048 0.000 0.620 19 A CB -1.154 17.870 19.000 0.040 0.000 0.822 19 A HN 0.558 nan 8.150 nan 0.000 0.443 20 A N -0.861 121.993 122.820 0.057 0.000 1.898 20 A HA 0.049 4.362 4.320 -0.012 0.000 0.216 20 A C 2.144 179.790 177.584 0.103 0.000 1.181 20 A CA 1.596 53.679 52.037 0.076 0.000 0.620 20 A CB -0.564 18.468 19.000 0.054 0.000 0.819 20 A HN 0.577 nan 8.150 nan 0.000 0.442 21 L N 0.014 121.278 121.223 0.068 0.000 2.027 21 L HA -0.148 4.185 4.340 -0.012 0.000 0.206 21 L C 1.697 178.646 176.870 0.131 0.000 1.074 21 L CA 2.365 57.244 54.840 0.065 0.000 0.745 21 L CB -0.506 41.556 42.059 0.006 0.000 0.898 21 L HN 0.318 nan 8.230 nan 0.000 0.433 22 D N -1.277 119.187 120.400 0.107 0.000 2.117 22 D HA -0.186 4.447 4.640 -0.012 0.000 0.197 22 D C 2.354 178.765 176.300 0.184 0.000 0.987 22 D CA 1.434 55.522 54.000 0.147 0.000 0.829 22 D CB -0.213 40.647 40.800 0.101 0.000 0.961 22 D HN 0.377 nan 8.370 nan 0.000 0.460 23 S N -0.532 115.255 115.700 0.144 0.000 2.359 23 S HA -0.185 4.278 4.470 -0.012 0.000 0.224 23 S C 1.885 176.568 174.600 0.138 0.000 1.035 23 S CA 0.786 59.055 58.200 0.116 0.000 1.018 23 S CB -0.498 62.758 63.200 0.094 0.000 0.876 23 S HN 0.258 nan 8.310 nan 0.000 0.448 24 F N 0.770 120.764 119.950 0.074 0.000 2.102 24 F HA -0.107 4.412 4.527 -0.014 0.000 0.298 24 F C 2.125 177.974 175.800 0.082 0.000 1.105 24 F CA 1.998 60.059 58.000 0.102 0.000 1.239 24 F CB -0.703 38.311 39.000 0.024 0.000 0.991 24 F HN 0.393 nan 8.300 nan 0.000 0.474 25 Y N 1.322 121.753 120.300 0.219 0.000 2.165 25 Y HA -0.235 4.305 4.550 -0.016 0.000 0.286 25 Y C 2.259 178.155 175.900 -0.007 0.000 1.155 25 Y CA 2.241 60.382 58.100 0.068 0.000 1.164 25 Y CB -0.693 37.780 38.460 0.021 0.000 0.978 25 Y HN 0.225 nan 8.280 nan 0.000 0.513 26 E N -0.406 119.787 120.200 -0.011 0.000 2.077 26 E HA -0.247 4.096 4.350 -0.012 0.000 0.193 26 E C 2.080 178.643 176.600 -0.062 0.000 0.989 26 E CA 1.411 57.785 56.400 -0.043 0.000 0.800 26 E CB -0.110 29.610 29.700 0.035 0.000 0.746 26 E HN 0.462 nan 8.360 nan 0.000 0.452 27 E N -0.250 119.840 120.200 -0.183 0.000 2.072 27 E HA -0.146 4.196 4.350 -0.012 0.000 0.190 27 E C 1.646 178.000 176.600 -0.408 0.000 0.982 27 E CA 1.265 57.452 56.400 -0.355 0.000 0.803 27 E CB 0.151 29.530 29.700 -0.535 0.000 0.755 27 E HN 0.341 nan 8.360 nan 0.000 0.453 28 H N -2.274 116.579 119.070 -0.362 0.000 2.604 28 H HA 0.271 4.826 4.556 -0.001 0.000 0.273 28 H C 1.178 176.272 175.328 -0.391 0.000 0.971 28 H CA 0.831 56.666 56.048 -0.354 0.000 1.249 28 H CB 1.175 30.462 29.762 -0.791 0.000 1.449 28 H HN 0.341 nan 8.280 nan 0.000 0.512 29 G N 0.940 109.250 108.800 -0.816 0.000 2.143 29 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.249 29 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.249 29 G C -0.097 174.607 174.900 -0.327 0.000 0.981 29 G CA 0.760 45.030 45.100 -1.383 0.000 0.665 29 G HN 0.597 nan 8.290 nan 0.000 0.528 30 Y N -2.061 118.197 120.300 -0.070 0.000 2.625 30 Y HA 0.813 5.352 4.550 -0.019 0.000 0.338 30 Y C -0.990 175.116 175.900 0.344 0.000 1.123 30 Y CA -2.110 56.101 58.100 0.185 0.000 1.046 30 Y CB 1.148 39.651 38.460 0.071 0.000 1.299 30 Y HN 0.206 nan 8.280 nan 0.000 0.464 31 L N 2.911 124.292 121.223 0.264 0.000 2.431 31 L HA 0.496 4.829 4.340 -0.012 0.000 0.266 31 L C -1.651 175.382 176.870 0.271 0.000 0.978 31 L CA -0.786 54.109 54.840 0.091 0.000 0.822 31 L CB 2.466 44.506 42.059 -0.032 0.000 1.310 31 L HN 0.702 nan 8.230 nan 0.000 0.409 32 F N 4.551 124.539 119.950 0.063 0.000 2.402 32 F HA 0.661 5.137 4.527 -0.084 0.000 0.355 32 F C -1.335 174.479 175.800 0.022 0.000 1.123 32 F CA -1.052 56.983 58.000 0.058 0.000 1.021 32 F CB 0.893 39.976 39.000 0.138 0.000 1.160 32 F HN 0.172 nan 8.300 nan 0.000 0.451 33 L N 7.029 128.168 121.223 -0.141 0.000 2.356 33 L HA 0.577 4.910 4.340 -0.012 0.000 0.277 33 L C -0.179 176.502 176.870 -0.314 0.000 0.996 33 L CA -0.817 53.878 54.840 -0.242 0.000 0.822 33 L CB 1.989 44.032 42.059 -0.028 0.000 1.256 33 L HN 0.507 nan 8.230 nan 0.000 0.413 34 R N 2.437 122.704 120.500 -0.389 0.000 2.312 34 R HA 0.231 4.564 4.340 -0.012 0.000 0.311 34 R C 0.064 176.315 176.300 -0.082 0.000 1.004 34 R CA -0.712 55.235 56.100 -0.254 0.000 0.902 34 R CB 0.809 30.931 30.300 -0.297 0.000 1.073 34 R HN 0.614 nan 8.270 nan 0.000 0.457 35 N N 1.587 120.287 118.700 0.000 0.000 2.727 35 N HA -0.139 4.593 4.740 -0.012 0.000 0.251 35 N C 0.160 175.683 175.510 0.022 0.000 1.040 35 N CA 0.990 54.054 53.050 0.024 0.000 0.712 35 N CB -0.551 37.940 38.487 0.007 0.000 0.912 35 N HN 0.488 nan 8.380 nan 0.000 0.545 36 V N -3.133 116.808 119.914 0.046 0.000 3.570 36 V HA 0.375 4.487 4.120 -0.012 0.000 0.257 36 V C 1.196 177.321 176.094 0.052 0.000 1.272 36 V CA 0.198 62.524 62.300 0.043 0.000 1.079 36 V CB 0.123 31.979 31.823 0.055 0.000 0.829 36 V HN 0.169 nan 8.190 nan 0.000 0.454 37 L N 1.511 122.789 121.223 0.093 0.000 2.360 37 L HA 0.519 4.852 4.340 -0.012 0.000 0.271 37 L C -0.021 176.897 176.870 0.080 0.000 1.057 37 L CA -0.531 54.365 54.840 0.093 0.000 0.803 37 L CB 1.057 43.255 42.059 0.231 0.000 1.207 37 L HN 0.065 nan 8.230 nan 0.000 0.445 38 D N 1.466 121.894 120.400 0.047 0.000 2.412 38 D HA -0.005 4.628 4.640 -0.012 0.000 0.257 38 D C 1.060 177.417 176.300 0.095 0.000 1.217 38 D CA 0.328 54.356 54.000 0.046 0.000 0.897 38 D CB 0.858 41.660 40.800 0.004 0.000 1.132 38 D HN 0.389 nan 8.370 nan 0.000 0.493 39 R N 2.596 123.135 120.500 0.065 0.000 2.148 39 R HA -0.095 4.238 4.340 -0.012 0.000 0.227 39 R C 1.209 177.535 176.300 0.043 0.000 1.103 39 R CA 0.984 57.119 56.100 0.058 0.000 0.983 39 R CB 0.233 30.558 30.300 0.041 0.000 0.874 39 R HN 0.514 nan 8.270 nan 0.000 0.451 40 D N 0.720 121.143 120.400 0.037 0.000 2.117 40 D HA -0.133 4.500 4.640 -0.012 0.000 0.198 40 D C 1.977 178.299 176.300 0.037 0.000 0.982 40 D CA 1.038 55.052 54.000 0.024 0.000 0.828 40 D CB -0.079 40.730 40.800 0.015 0.000 0.967 40 D HN 0.206 nan 8.370 nan 0.000 0.464 41 L N 0.670 121.942 121.223 0.083 0.000 2.046 41 L HA -0.140 4.193 4.340 -0.012 0.000 0.208 41 L C 2.629 179.576 176.870 0.128 0.000 1.077 41 L CA 0.643 55.578 54.840 0.158 0.000 0.747 41 L CB -0.446 41.759 42.059 0.244 0.000 0.896 41 L HN -0.072 nan 8.230 nan 0.000 0.432 42 V N 0.182 120.158 119.914 0.103 0.000 2.343 42 V HA -0.313 3.799 4.120 -0.012 0.000 0.247 42 V C 2.559 178.565 176.094 -0.146 0.000 1.051 42 V CA 2.031 64.242 62.300 -0.148 0.000 1.036 42 V CB -0.563 31.222 31.823 -0.063 0.000 0.654 42 V HN 0.439 nan 8.190 nan 0.000 0.451 43 K N 0.555 120.919 120.400 -0.060 0.000 2.103 43 K HA -0.222 4.091 4.320 -0.012 0.000 0.207 43 K C 2.259 178.816 176.600 -0.072 0.000 1.048 43 K CA 2.035 58.288 56.287 -0.058 0.000 0.930 43 K CB -0.376 32.109 32.500 -0.025 0.000 0.716 43 K HN 0.710 nan 8.250 nan 0.000 0.444 44 T N -1.688 112.830 114.554 -0.060 0.000 2.746 44 T HA -0.115 4.228 4.350 -0.012 0.000 0.267 44 T C 1.927 176.567 174.700 -0.100 0.000 1.039 44 T CA 1.486 63.550 62.100 -0.060 0.000 1.142 44 T CB -0.660 68.189 68.868 -0.033 0.000 0.866 44 T HN 0.010 nan 8.240 nan 0.000 0.444 45 V N 2.471 122.284 119.914 -0.167 0.000 2.343 45 V HA -0.068 4.045 4.120 -0.012 0.000 0.247 45 V C 3.311 179.289 176.094 -0.194 0.000 1.051 45 V CA 1.573 63.732 62.300 -0.235 0.000 1.036 45 V CB -1.576 29.974 31.823 -0.456 0.000 0.654 45 V HN 0.696 nan 8.190 nan 0.000 0.451 46 A N -0.401 122.311 122.820 -0.181 0.000 1.908 46 A HA -0.233 4.079 4.320 -0.012 0.000 0.218 46 A C 2.227 179.747 177.584 -0.106 0.000 1.181 46 A CA 1.809 53.764 52.037 -0.137 0.000 0.627 46 A CB -0.463 18.472 19.000 -0.108 0.000 0.818 46 A HN 0.516 nan 8.150 nan 0.000 0.445 47 E N -0.098 120.049 120.200 -0.089 0.000 2.110 47 E HA -0.215 4.128 4.350 -0.012 0.000 0.193 47 E C 2.207 178.765 176.600 -0.071 0.000 0.988 47 E CA 1.448 57.806 56.400 -0.070 0.000 0.804 47 E CB -0.395 29.274 29.700 -0.051 0.000 0.745 47 E HN 0.802 nan 8.360 nan 0.000 0.458 48 Q N 0.044 119.802 119.800 -0.070 0.000 2.084 48 Q HA -0.108 4.224 4.340 -0.012 0.000 0.202 48 Q C 2.223 178.181 176.000 -0.070 0.000 0.978 48 Q CA 1.460 57.241 55.803 -0.037 0.000 0.844 48 Q CB -0.182 28.529 28.738 -0.045 0.000 0.898 48 Q HN 0.249 nan 8.270 nan 0.000 0.426 49 M N 0.422 119.949 119.600 -0.120 0.000 2.117 49 M HA -0.221 4.252 4.480 -0.012 0.000 0.262 49 M C 2.281 178.449 176.300 -0.221 0.000 1.065 49 M CA 1.466 56.658 55.300 -0.178 0.000 1.114 49 M CB -0.037 32.470 32.600 -0.155 0.000 1.361 49 M HN 0.026 nan 8.290 nan 0.000 0.408 50 R N -0.058 120.345 120.500 -0.161 0.000 2.083 50 R HA -0.246 4.087 4.340 -0.012 0.000 0.237 50 R C 1.994 178.174 176.300 -0.199 0.000 1.137 50 R CA 2.236 58.243 56.100 -0.155 0.000 0.951 50 R CB -0.299 29.940 30.300 -0.103 0.000 0.851 50 R HN 0.369 nan 8.270 nan 0.000 0.434 51 E N -0.494 119.598 120.200 -0.180 0.000 2.106 51 E HA -0.075 4.268 4.350 -0.012 0.000 0.192 51 E C 1.740 178.055 176.600 -0.476 0.000 0.984 51 E CA 1.538 57.819 56.400 -0.199 0.000 0.806 51 E CB -0.517 29.156 29.700 -0.045 0.000 0.750 51 E HN 0.501 nan 8.360 nan 0.000 0.458 52 G N 0.580 108.945 108.800 -0.725 0.000 2.440 52 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.218 52 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.218 52 G C 1.549 176.015 174.900 -0.724 0.000 1.154 52 G CA 0.986 45.333 45.100 -1.256 0.000 0.767 52 G HN 0.309 nan 8.290 nan 0.000 0.552 53 L N 0.125 121.051 121.223 -0.494 0.000 2.141 53 L HA -0.039 4.293 4.340 -0.012 0.000 0.209 53 L C 2.956 179.664 176.870 -0.270 0.000 1.094 53 L CA 0.197 54.818 54.840 -0.364 0.000 0.763 53 L CB -0.374 41.518 42.059 -0.278 0.000 0.908 53 L HN 0.088 nan 8.230 nan 0.000 0.437 54 V N 0.169 119.929 119.914 -0.258 0.000 2.343 54 V HA -0.269 3.843 4.120 -0.012 0.000 0.247 54 V C 2.709 178.690 176.094 -0.189 0.000 1.051 54 V CA 1.894 64.078 62.300 -0.194 0.000 1.036 54 V CB -0.726 30.993 31.823 -0.174 0.000 0.654 54 V HN 0.478 nan 8.190 nan 0.000 0.451 55 A N -1.004 121.664 122.820 -0.253 0.000 1.968 55 A HA 0.012 4.324 4.320 -0.012 0.000 0.217 55 A C 2.047 179.536 177.584 -0.158 0.000 1.169 55 A CA 1.566 53.493 52.037 -0.184 0.000 0.638 55 A CB -0.178 18.711 19.000 -0.186 0.000 0.812 55 A HN 0.540 nan 8.150 nan 0.000 0.446 56 L N -3.030 118.058 121.223 -0.225 0.000 2.803 56 L HA 0.271 4.604 4.340 -0.012 0.000 0.246 56 L C 2.012 178.793 176.870 -0.149 0.000 1.100 56 L CA 0.565 55.303 54.840 -0.169 0.000 0.919 56 L CB 0.311 42.250 42.059 -0.200 0.000 1.285 56 L HN 0.337 nan 8.230 nan 0.000 0.522 57 G N -0.745 107.951 108.800 -0.173 0.000 3.277 57 G HA2 0.357 4.310 3.960 -0.012 0.000 0.243 57 G HA3 0.357 4.310 3.960 -0.012 0.000 0.243 57 G C 1.059 175.909 174.900 -0.083 0.000 1.107 57 G CA 0.472 45.498 45.100 -0.124 0.000 0.771 57 G HN 0.245 nan 8.290 nan 0.000 0.544 58 A N -1.255 121.512 122.820 -0.087 0.000 2.826 58 A HA 0.032 4.345 4.320 -0.012 0.000 0.274 58 A C 1.309 178.856 177.584 -0.062 0.000 1.443 58 A CA 1.067 53.065 52.037 -0.065 0.000 0.833 58 A CB -1.897 17.079 19.000 -0.040 0.000 1.023 58 A HN 1.936 nan 8.150 nan 0.000 0.600 59 A N 0.061 122.831 122.820 -0.083 0.000 2.483 59 A HA 0.413 4.726 4.320 -0.012 0.000 0.238 59 A C 0.506 178.042 177.584 -0.079 0.000 1.070 59 A CA 0.626 52.619 52.037 -0.073 0.000 0.770 59 A CB 0.074 19.018 19.000 -0.094 0.000 1.008 59 A HN 1.061 nan 8.150 nan 0.000 0.497 60 D N 2.087 122.453 120.400 -0.057 0.000 2.451 60 D HA 0.116 4.749 4.640 -0.012 0.000 0.254 60 D C -1.468 174.755 176.300 -0.129 0.000 1.204 60 D CA -1.348 52.616 54.000 -0.060 0.000 0.896 60 D CB 0.757 41.550 40.800 -0.011 0.000 1.136 60 D HN 0.156 nan 8.370 nan 0.000 0.499 61 P HA -0.099 nan 4.420 nan 0.000 0.228 61 P C 0.310 177.307 177.300 -0.506 0.000 1.151 61 P CA 1.042 63.898 63.100 -0.407 0.000 0.770 61 P CB 0.148 31.512 31.700 -0.559 0.000 0.786 62 H N -1.993 117.067 119.070 -0.018 0.000 2.755 62 H HA 0.441 4.990 4.556 -0.012 0.000 0.273 62 H C 0.691 176.012 175.328 -0.012 0.000 1.055 62 H CA -0.505 55.535 56.048 -0.014 0.000 1.191 62 H CB 0.192 29.948 29.762 -0.010 0.000 1.536 62 H HN 0.031 nan 8.280 nan 0.000 0.529 63 A N 2.020 124.865 122.820 0.041 0.000 2.425 63 A HA 0.308 4.620 4.320 -0.012 0.000 0.249 63 A C 1.114 178.706 177.584 0.014 0.000 1.084 63 A CA -0.135 51.919 52.037 0.028 0.000 0.781 63 A CB 0.155 19.159 19.000 0.007 0.000 1.019 63 A HN 0.332 nan 8.150 nan 0.000 0.490 64 T N 0.547 115.112 114.554 0.018 0.000 2.766 64 T HA 0.307 4.650 4.350 -0.012 0.000 0.295 64 T C 1.323 176.024 174.700 0.001 0.000 1.024 64 T CA -0.225 61.881 62.100 0.009 0.000 1.018 64 T CB 0.184 69.060 68.868 0.014 0.000 1.002 64 T HN 0.416 nan 8.240 nan 0.000 0.532 65 L N 0.220 121.440 121.223 -0.004 0.000 2.043 65 L HA -0.124 4.208 4.340 -0.012 0.000 0.212 65 L C 3.049 179.923 176.870 0.006 0.000 1.075 65 L CA 1.794 56.629 54.840 -0.008 0.000 0.752 65 L CB -0.556 41.495 42.059 -0.013 0.000 0.891 65 L HN 0.811 nan 8.230 nan 0.000 0.432 66 E N -0.564 119.644 120.200 0.013 0.000 2.285 66 E HA -0.155 4.187 4.350 -0.012 0.000 0.194 66 E C 1.844 178.460 176.600 0.026 0.000 0.997 66 E CA 0.467 56.881 56.400 0.024 0.000 0.845 66 E CB 0.150 29.865 29.700 0.025 0.000 0.782 66 E HN 0.534 nan 8.360 nan 0.000 0.491 67 E N 0.433 120.646 120.200 0.022 0.000 2.371 67 E HA -0.035 4.308 4.350 -0.012 0.000 0.194 67 E C 0.257 176.870 176.600 0.023 0.000 1.012 67 E CA -0.233 56.181 56.400 0.024 0.000 0.860 67 E CB 0.248 29.961 29.700 0.023 0.000 0.811 67 E HN 0.034 nan 8.360 nan 0.000 0.502 68 L N 1.102 122.335 121.223 0.016 0.000 2.525 68 L HA 0.017 4.350 4.340 -0.012 0.000 0.278 68 L C 0.090 176.977 176.870 0.028 0.000 1.218 68 L CA 1.207 56.052 54.840 0.010 0.000 0.878 68 L CB 0.895 42.951 42.059 -0.005 0.000 1.127 68 L HN -0.161 nan 8.230 nan 0.000 0.492 69 T N 4.945 119.515 114.554 0.026 0.000 2.792 69 T HA 0.694 5.037 4.350 -0.012 0.000 0.303 69 T C -1.153 173.570 174.700 0.038 0.000 1.310 69 T CA -0.409 61.719 62.100 0.048 0.000 1.007 69 T CB 0.789 69.689 68.868 0.053 0.000 1.335 69 T HN 0.608 nan 8.240 nan 0.000 0.504 70 I N -0.100 120.509 120.570 0.064 0.000 2.828 70 I HA 0.623 4.785 4.170 -0.012 0.000 0.302 70 I C 0.222 176.379 176.117 0.066 0.000 1.101 70 I CA -0.991 60.341 61.300 0.052 0.000 1.031 70 I CB 2.132 40.170 38.000 0.062 0.000 1.231 70 I HN 0.396 nan 8.210 nan 0.000 0.427 71 D N 1.716 122.144 120.400 0.046 0.000 2.144 71 D HA -0.078 4.555 4.640 -0.012 0.000 0.199 71 D C 0.699 177.040 176.300 0.068 0.000 0.984 71 D CA 1.688 55.717 54.000 0.047 0.000 0.834 71 D CB 0.250 41.068 40.800 0.030 0.000 0.955 71 D HN 0.551 nan 8.370 nan 0.000 0.465 72 S N -1.443 114.305 115.700 0.080 0.000 2.603 72 S HA 0.184 4.646 4.470 -0.012 0.000 0.274 72 S C 0.078 174.749 174.600 0.117 0.000 1.168 72 S CA -0.820 57.443 58.200 0.104 0.000 0.963 72 S CB 0.471 63.718 63.200 0.077 0.000 1.078 72 S HN -0.001 nan 8.310 nan 0.000 0.477 73 F N 4.528 124.459 119.950 -0.031 0.000 2.126 73 F HA -0.023 4.498 4.527 -0.010 0.000 0.299 73 F C 1.694 177.443 175.800 -0.085 0.000 1.096 73 F CA 2.258 60.178 58.000 -0.134 0.000 1.255 73 F CB -0.064 38.531 39.000 -0.675 0.000 0.997 73 F HN 0.752 nan 8.300 nan 0.000 0.479 74 E N 0.077 120.242 120.200 -0.058 0.000 2.204 74 E HA -0.158 4.185 4.350 -0.012 0.000 0.194 74 E C 2.269 178.836 176.600 -0.054 0.000 0.989 74 E CA 1.266 57.642 56.400 -0.040 0.000 0.824 74 E CB -0.475 29.335 29.700 0.184 0.000 0.756 74 E HN 0.499 nan 8.360 nan 0.000 0.477 75 S N -0.030 115.652 115.700 -0.030 0.000 2.515 75 S HA -0.006 4.456 4.470 -0.012 0.000 0.231 75 S C 0.885 175.454 174.600 -0.052 0.000 0.987 75 S CA -0.124 58.065 58.200 -0.017 0.000 0.936 75 S CB -0.113 63.088 63.200 0.002 0.000 0.766 75 S HN -0.031 nan 8.310 nan 0.000 0.528 76 V N 3.144 122.992 119.914 -0.110 0.000 2.498 76 V HA 0.265 4.378 4.120 -0.012 0.000 0.279 76 V C 0.147 176.188 176.094 -0.089 0.000 1.048 76 V CA -0.827 61.399 62.300 -0.123 0.000 0.967 76 V CB 1.198 32.927 31.823 -0.156 0.000 0.988 76 V HN 0.316 nan 8.190 nan 0.000 0.473 77 D N 3.704 124.080 120.400 -0.039 0.000 2.348 77 D HA -0.009 4.623 4.640 -0.012 0.000 0.259 77 D C 1.109 177.457 176.300 0.081 0.000 1.296 77 D CA 0.325 54.348 54.000 0.038 0.000 0.931 77 D CB 0.812 41.644 40.800 0.053 0.000 1.067 77 D HN 0.750 nan 8.370 nan 0.000 0.503 78 E N 2.372 122.660 120.200 0.146 0.000 2.110 78 E HA -0.141 4.201 4.350 -0.012 0.000 0.193 78 E C 1.718 178.529 176.600 0.351 0.000 0.988 78 E CA 0.696 57.233 56.400 0.229 0.000 0.804 78 E CB 0.382 30.239 29.700 0.261 0.000 0.745 78 E HN 0.379 nan 8.360 nan 0.000 0.458 79 V N 1.048 121.206 119.914 0.406 0.000 2.295 79 V HA -0.279 3.834 4.120 -0.012 0.000 0.246 79 V C 2.402 178.687 176.094 0.318 0.000 1.049 79 V CA 1.849 64.401 62.300 0.419 0.000 1.024 79 V CB -0.731 31.276 31.823 0.306 0.000 0.648 79 V HN 0.429 nan 8.190 nan 0.000 0.447 80 A N -0.755 122.201 122.820 0.226 0.000 1.972 80 A HA -0.199 4.114 4.320 -0.012 0.000 0.219 80 A C 2.208 179.946 177.584 0.256 0.000 1.169 80 A CA 1.761 53.920 52.037 0.203 0.000 0.635 80 A CB -0.451 18.644 19.000 0.159 0.000 0.810 80 A HN 0.404 nan 8.150 nan 0.000 0.446 81 M N -0.578 119.128 119.600 0.176 0.000 2.202 81 M HA -0.137 4.336 4.480 -0.012 0.000 0.262 81 M C 1.770 178.142 176.300 0.120 0.000 1.063 81 M CA 1.312 56.657 55.300 0.075 0.000 1.097 81 M CB -1.460 31.065 32.600 -0.125 0.000 1.382 81 M HN 0.541 nan 8.290 nan 0.000 0.413 82 H N -0.222 118.939 119.070 0.152 0.000 2.489 82 H HA -0.100 4.449 4.556 -0.012 0.000 0.293 82 H C 1.147 176.523 175.328 0.079 0.000 1.066 82 H CA 1.028 57.188 56.048 0.188 0.000 1.305 82 H CB 0.108 30.040 29.762 0.284 0.000 1.386 82 H HN 0.383 nan 8.280 nan 0.000 0.551 83 D N -0.147 120.341 120.400 0.146 0.000 2.234 83 D HA -0.092 4.541 4.640 -0.012 0.000 0.205 83 D C 1.620 177.815 176.300 -0.175 0.000 0.962 83 D CA 0.744 54.721 54.000 -0.039 0.000 0.855 83 D CB -0.154 40.586 40.800 -0.100 0.000 0.951 83 D HN 0.420 nan 8.370 nan 0.000 0.500 84 Y N 0.540 120.796 120.300 -0.073 0.000 2.231 84 Y HA 0.024 4.567 4.550 -0.012 0.000 0.294 84 Y C 1.146 176.963 175.900 -0.138 0.000 1.120 84 Y CA 0.280 58.316 58.100 -0.106 0.000 1.141 84 Y CB 0.151 38.538 38.460 -0.122 0.000 1.022 84 Y HN -0.291 nan 8.280 nan 0.000 0.523 85 V N 3.156 123.073 119.914 0.005 0.000 2.389 85 V HA 0.079 4.192 4.120 -0.012 0.000 0.264 85 V C -0.068 175.890 176.094 -0.227 0.000 1.049 85 V CA -0.732 61.522 62.300 -0.077 0.000 0.932 85 V CB 0.571 32.372 31.823 -0.037 0.000 1.011 85 V HN 0.093 nan 8.190 nan 0.000 0.475 86 K N 5.728 125.996 120.400 -0.221 0.000 2.518 86 K HA 0.154 4.467 4.320 -0.012 0.000 0.244 86 K C 0.728 177.168 176.600 -0.267 0.000 1.232 86 K CA -0.115 55.999 56.287 -0.288 0.000 1.189 86 K CB -0.296 32.103 32.500 -0.168 0.000 1.737 86 K HN 0.829 nan 8.250 nan 0.000 0.333 87 Y N -0.914 119.316 120.300 -0.116 0.000 2.242 87 Y HA -0.073 4.470 4.550 -0.012 0.000 0.291 87 Y C 1.282 177.089 175.900 -0.154 0.000 1.137 87 Y CA 0.560 58.507 58.100 -0.255 0.000 1.181 87 Y CB -0.434 37.898 38.460 -0.213 0.000 0.989 87 Y HN 0.123 nan 8.280 nan 0.000 0.527 88 D N 1.255 121.727 120.400 0.120 0.000 2.123 88 D HA -0.184 4.449 4.640 -0.012 0.000 0.196 88 D C 2.351 178.726 176.300 0.126 0.000 0.992 88 D CA 1.772 55.931 54.000 0.265 0.000 0.833 88 D CB -0.478 40.419 40.800 0.163 0.000 0.954 88 D HN 0.501 nan 8.370 nan 0.000 0.455 89 A N 0.384 123.212 122.820 0.014 0.000 1.940 89 A HA -0.191 4.122 4.320 -0.012 0.000 0.219 89 A C 2.075 179.658 177.584 -0.000 0.000 1.176 89 A CA 1.087 53.121 52.037 -0.005 0.000 0.631 89 A CB -0.873 18.107 19.000 -0.034 0.000 0.814 89 A HN 0.267 nan 8.150 nan 0.000 0.446 90 F N -1.048 118.804 119.950 -0.164 0.000 2.098 90 F HA -0.085 4.434 4.527 -0.014 0.000 0.294 90 F C 2.055 177.783 175.800 -0.121 0.000 1.107 90 F CA 1.495 59.359 58.000 -0.226 0.000 1.234 90 F CB -0.548 38.200 39.000 -0.421 0.000 1.002 90 F HN 0.384 nan 8.300 nan 0.000 0.472 91 W N 0.634 121.976 121.300 0.070 0.000 2.342 91 W HA -0.188 4.461 4.660 -0.017 0.000 0.297 91 W C 1.604 178.010 176.519 -0.189 0.000 1.213 91 W CA 1.049 58.382 57.345 -0.021 0.000 1.251 91 W CB -0.649 28.930 29.460 0.198 0.000 1.136 91 W HN 0.039 nan 8.180 nan 0.000 0.526 92 N N -0.178 118.575 118.700 0.088 0.000 2.280 92 N HA -0.052 4.681 4.740 -0.012 0.000 0.192 92 N C 0.247 175.696 175.510 -0.101 0.000 1.109 92 N CA -0.112 52.933 53.050 -0.008 0.000 0.855 92 N CB -0.165 38.339 38.487 0.029 0.000 0.974 92 N HN -0.039 nan 8.380 nan 0.000 0.482 93 N N 1.797 120.385 118.700 -0.187 0.000 2.454 93 N HA -0.007 4.726 4.740 -0.012 0.000 0.260 93 N C -1.677 173.705 175.510 -0.213 0.000 1.218 93 N CA -1.135 51.792 53.050 -0.206 0.000 0.904 93 N CB 1.086 39.404 38.487 -0.281 0.000 1.065 93 N HN -0.053 nan 8.380 nan 0.000 0.462 94 P HA -0.192 nan 4.420 nan 0.000 0.217 94 P C 1.381 178.584 177.300 -0.163 0.000 1.151 94 P CA 1.674 64.696 63.100 -0.130 0.000 0.849 94 P CB 0.065 31.712 31.700 -0.089 0.000 0.787 95 S N -2.384 113.207 115.700 -0.181 0.000 2.402 95 S HA -0.119 4.343 4.470 -0.012 0.000 0.229 95 S C 1.833 176.273 174.600 -0.267 0.000 1.021 95 S CA 1.819 59.911 58.200 -0.181 0.000 0.974 95 S CB -1.734 61.377 63.200 -0.148 0.000 0.800 95 S HN 0.123 nan 8.310 nan 0.000 0.484 96 T N 2.955 117.263 114.554 -0.411 0.000 2.809 96 T HA 0.174 4.517 4.350 -0.012 0.000 0.260 96 T C 1.770 175.991 174.700 -0.799 0.000 1.039 96 T CA 0.984 62.695 62.100 -0.649 0.000 1.141 96 T CB -0.300 68.068 68.868 -0.833 0.000 0.869 96 T HN 0.244 nan 8.240 nan 0.000 0.437 97 I N 1.686 121.939 120.570 -0.529 0.000 2.194 97 I HA -0.158 4.005 4.170 -0.012 0.000 0.246 97 I C 2.338 178.355 176.117 -0.165 0.000 1.093 97 I CA 1.426 62.537 61.300 -0.314 0.000 1.355 97 I CB -0.943 36.972 38.000 -0.142 0.000 1.046 97 I HN 0.168 nan 8.210 nan 0.000 0.413 98 K N 0.655 120.965 120.400 -0.150 0.000 2.063 98 K HA -0.116 4.197 4.320 -0.012 0.000 0.208 98 K C 2.240 178.831 176.600 -0.016 0.000 1.048 98 K CA 0.954 57.204 56.287 -0.062 0.000 0.928 98 K CB -0.944 31.517 32.500 -0.065 0.000 0.713 98 K HN 0.239 nan 8.250 nan 0.000 0.442 99 V N 1.057 120.932 119.914 -0.064 0.000 2.358 99 V HA -0.204 3.909 4.120 -0.012 0.000 0.246 99 V C 2.238 178.486 176.094 0.257 0.000 1.047 99 V CA 1.448 63.780 62.300 0.054 0.000 1.035 99 V CB -0.580 31.260 31.823 0.027 0.000 0.658 99 V HN 0.028 nan 8.190 nan 0.000 0.452 100 F N 0.888 120.875 119.950 0.061 0.000 2.126 100 F HA -0.131 4.387 4.527 -0.016 0.000 0.299 100 F C 2.531 178.461 175.800 0.217 0.000 1.096 100 F CA 1.179 59.236 58.000 0.094 0.000 1.255 100 F CB -1.112 37.812 39.000 -0.126 0.000 0.997 100 F HN 0.292 nan 8.300 nan 0.000 0.479 101 E N -0.252 120.128 120.200 0.299 0.000 2.106 101 E HA -0.219 4.123 4.350 -0.012 0.000 0.192 101 E C 2.121 178.835 176.600 0.189 0.000 0.984 101 E CA 0.977 57.505 56.400 0.213 0.000 0.806 101 E CB -0.281 29.486 29.700 0.111 0.000 0.750 101 E HN 0.553 nan 8.360 nan 0.000 0.458 102 Q N 0.278 120.171 119.800 0.154 0.000 2.084 102 Q HA -0.149 4.183 4.340 -0.012 0.000 0.202 102 Q C 2.367 178.427 176.000 0.100 0.000 0.978 102 Q CA 1.343 57.210 55.803 0.106 0.000 0.844 102 Q CB 0.003 28.789 28.738 0.080 0.000 0.898 102 Q HN 0.146 nan 8.270 nan 0.000 0.426 103 V N -0.101 119.901 119.914 0.146 0.000 2.307 103 V HA -0.222 3.891 4.120 -0.012 0.000 0.245 103 V C 1.758 177.780 176.094 -0.120 0.000 1.045 103 V CA 1.769 64.071 62.300 0.003 0.000 1.024 103 V CB -0.470 31.381 31.823 0.047 0.000 0.651 103 V HN 0.274 nan 8.190 nan 0.000 0.449 104 F N 0.470 120.440 119.950 0.033 0.000 2.416 104 F HA 0.304 4.825 4.527 -0.009 0.000 0.296 104 F C 2.015 177.823 175.800 0.013 0.000 1.099 104 F CA 1.027 59.029 58.000 0.003 0.000 1.427 104 F CB -0.455 38.557 39.000 0.020 0.000 1.079 104 F HN 0.306 nan 8.300 nan 0.000 0.536 105 G N 0.901 109.819 108.800 0.196 0.000 2.143 105 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.248 105 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.248 105 G C -0.071 174.902 174.900 0.122 0.000 0.991 105 G CA 0.483 45.658 45.100 0.124 0.000 0.689 105 G HN 0.510 nan 8.290 nan 0.000 0.522 106 E N -1.764 118.525 120.200 0.148 0.000 2.416 106 E HA 0.580 4.923 4.350 -0.012 0.000 0.280 106 E C -3.300 173.340 176.600 0.066 0.000 1.055 106 E CA -2.363 54.094 56.400 0.094 0.000 0.825 106 E CB 0.760 30.511 29.700 0.085 0.000 1.312 106 E HN 0.032 nan 8.360 nan 0.000 0.452 107 P HA 0.044 nan 4.420 nan 0.000 0.267 107 P C -0.487 176.785 177.300 -0.047 0.000 1.200 107 P CA -0.213 62.893 63.100 0.009 0.000 0.772 107 P CB 0.574 32.282 31.700 0.015 0.000 0.855 108 V N -0.075 119.800 119.914 -0.066 0.000 3.046 108 V HA 0.709 4.822 4.120 -0.012 0.000 0.316 108 V C -1.090 174.988 176.094 -0.026 0.000 1.104 108 V CA -1.002 61.194 62.300 -0.173 0.000 1.006 108 V CB 2.051 33.684 31.823 -0.317 0.000 1.058 108 V HN 0.344 nan 8.190 nan 0.000 0.440 109 F N 1.934 121.769 119.950 -0.192 0.000 2.493 109 F HA 0.794 5.314 4.527 -0.011 0.000 0.329 109 F C -0.555 175.193 175.800 -0.087 0.000 1.126 109 F CA -0.737 57.202 58.000 -0.101 0.000 0.937 109 F CB 1.836 40.787 39.000 -0.082 0.000 1.146 109 F HN 0.511 nan 8.300 nan 0.000 0.442 110 V N 6.805 126.272 119.914 -0.746 0.000 2.465 110 V HA 0.200 4.312 4.120 -0.012 0.000 0.279 110 V C 0.068 175.756 176.094 -0.677 0.000 1.045 110 V CA -0.701 61.266 62.300 -0.555 0.000 0.938 110 V CB 0.575 32.208 31.823 -0.317 0.000 0.986 110 V HN 0.549 nan 8.190 nan 0.000 0.467 111 F N 3.907 123.567 119.950 -0.484 0.000 2.628 111 F HA 0.053 4.575 4.527 -0.009 0.000 0.362 111 F C 1.393 177.093 175.800 -0.166 0.000 1.148 111 F CA -0.154 57.715 58.000 -0.219 0.000 1.352 111 F CB 0.193 39.109 39.000 -0.140 0.000 1.081 111 F HN 0.345 nan 8.300 nan 0.000 0.605 112 L N 1.222 122.490 121.223 0.076 0.000 2.554 112 L HA 0.027 4.359 4.340 -0.012 0.000 0.226 112 L C 0.664 177.670 176.870 0.228 0.000 1.137 112 L CA 0.286 55.204 54.840 0.130 0.000 0.863 112 L CB -0.817 41.293 42.059 0.085 0.000 0.985 112 L HN 0.510 nan 8.230 nan 0.000 0.451 113 S N -0.885 114.955 115.700 0.234 0.000 2.462 113 S HA 0.610 5.072 4.470 -0.012 0.000 0.294 113 S C -0.120 174.603 174.600 0.204 0.000 1.144 113 S CA -0.547 57.816 58.200 0.272 0.000 1.088 113 S CB 2.084 65.448 63.200 0.273 0.000 1.009 113 S HN -0.021 nan 8.310 nan 0.000 0.484 114 T N 2.229 116.830 114.554 0.078 0.000 2.916 114 T HA 0.525 4.868 4.350 -0.012 0.000 0.298 114 T C -0.641 174.002 174.700 -0.096 0.000 1.031 114 T CA -0.535 61.492 62.100 -0.122 0.000 0.993 114 T CB 1.853 70.387 68.868 -0.557 0.000 1.045 114 T HN 0.653 nan 8.240 nan 0.000 0.454 115 T N 3.696 118.223 114.554 -0.045 0.000 2.795 115 T HA 0.617 4.960 4.350 -0.012 0.000 0.282 115 T C 0.236 174.821 174.700 -0.192 0.000 0.980 115 T CA -0.568 61.462 62.100 -0.118 0.000 1.012 115 T CB 0.055 68.958 68.868 0.059 0.000 0.936 115 T HN 0.561 nan 8.240 nan 0.000 0.457 116 I N 0.921 121.323 120.570 -0.279 0.000 2.441 116 I HA 0.736 4.899 4.170 -0.012 0.000 0.295 116 I C -0.389 175.605 176.117 -0.205 0.000 0.994 116 I CA -1.093 60.073 61.300 -0.223 0.000 1.144 116 I CB 1.495 39.359 38.000 -0.226 0.000 1.314 116 I HN 0.339 nan 8.210 nan 0.000 0.445 117 R N 5.393 125.717 120.500 -0.294 0.000 2.561 117 R HA 0.512 4.845 4.340 -0.012 0.000 0.297 117 R C -1.813 174.168 176.300 -0.531 0.000 0.969 117 R CA -0.806 54.886 56.100 -0.680 0.000 0.879 117 R CB 2.034 31.807 30.300 -0.878 0.000 1.178 117 R HN 0.806 nan 8.270 nan 0.000 0.445 118 Y N 0.295 120.371 120.300 -0.373 0.000 2.563 118 Y HA 0.418 4.960 4.550 -0.013 0.000 0.351 118 Y C -1.514 174.485 175.900 0.165 0.000 1.087 118 Y CA -1.363 56.681 58.100 -0.093 0.000 1.272 118 Y CB 0.397 38.849 38.460 -0.014 0.000 1.095 118 Y HN 0.354 nan 8.280 nan 0.000 0.620 119 Y N 4.090 124.468 120.300 0.129 0.000 2.369 119 Y HA 0.529 5.070 4.550 -0.015 0.000 0.337 119 Y C -2.481 173.528 175.900 0.181 0.000 0.961 119 Y CA -3.849 54.329 58.100 0.131 0.000 1.186 119 Y CB 1.505 40.036 38.460 0.117 0.000 1.139 119 Y HN 0.356 nan 8.280 nan 0.000 0.494 120 P HA 0.070 nan 4.420 nan 0.000 0.276 120 P C 0.077 177.515 177.300 0.229 0.000 1.244 120 P CA -0.365 62.880 63.100 0.241 0.000 0.801 120 P CB 1.375 33.192 31.700 0.195 0.000 1.006 121 S N 0.830 116.635 115.700 0.175 0.000 2.549 121 S HA 0.009 4.472 4.470 -0.012 0.000 0.283 121 S C 0.590 175.273 174.600 0.138 0.000 1.320 121 S CA 0.017 58.316 58.200 0.165 0.000 1.058 121 S CB -0.428 62.844 63.200 0.121 0.000 0.882 121 S HN 0.360 nan 8.310 nan 0.000 0.498 122 Q N 2.499 122.397 119.800 0.164 0.000 2.165 122 Q HA 0.317 4.650 4.340 -0.012 0.000 0.245 122 Q C 0.073 176.124 176.000 0.084 0.000 0.841 122 Q CA -0.434 55.405 55.803 0.060 0.000 1.078 122 Q CB 0.820 29.462 28.738 -0.160 0.000 1.169 122 Q HN 0.816 nan 8.270 nan 0.000 0.475 123 A N 0.279 123.161 122.820 0.103 0.000 2.548 123 A HA 0.380 4.693 4.320 -0.012 0.000 0.247 123 A C 1.335 178.948 177.584 0.047 0.000 1.067 123 A CA 1.193 53.277 52.037 0.079 0.000 0.757 123 A CB -0.331 18.709 19.000 0.068 0.000 0.996 123 A HN 0.636 nan 8.150 nan 0.000 0.504 124 G N 1.317 110.140 108.800 0.038 0.000 2.213 124 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.236 124 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.236 124 G C 0.700 175.606 174.900 0.009 0.000 0.991 124 G CA 0.546 45.659 45.100 0.022 0.000 0.629 124 G HN 1.757 nan 8.290 nan 0.000 0.517 125 S N 0.541 116.240 115.700 -0.001 0.000 2.505 125 S HA 0.435 4.898 4.470 -0.012 0.000 0.276 125 S C 1.415 175.999 174.600 -0.027 0.000 1.274 125 S CA 0.591 58.775 58.200 -0.027 0.000 1.053 125 S CB 0.859 64.016 63.200 -0.072 0.000 0.919 125 S HN 0.405 nan 8.310 nan 0.000 0.490 126 E N 3.263 123.449 120.200 -0.024 0.000 2.158 126 E HA -0.021 4.322 4.350 -0.012 0.000 0.191 126 E C 0.025 176.606 176.600 -0.032 0.000 0.982 126 E CA 0.737 57.126 56.400 -0.020 0.000 0.823 126 E CB 0.178 29.870 29.700 -0.014 0.000 0.766 126 E HN 0.718 nan 8.360 nan 0.000 0.468 127 E N 1.701 121.872 120.200 -0.048 0.000 3.167 127 E HA 0.166 4.509 4.350 -0.012 0.000 0.212 127 E C -2.466 174.065 176.600 -0.114 0.000 1.143 127 E CA -1.628 54.735 56.400 -0.062 0.000 1.002 127 E CB 1.104 30.778 29.700 -0.044 0.000 1.315 127 E HN 0.094 nan 8.360 nan 0.000 0.422 128 P HA 0.057 nan 4.420 nan 0.000 0.272 128 P C -0.408 176.616 177.300 -0.460 0.000 1.223 128 P CA -0.356 62.498 63.100 -0.410 0.000 0.784 128 P CB 1.128 32.496 31.700 -0.554 0.000 0.923 129 S N 1.927 117.297 115.700 -0.550 0.000 2.466 129 S HA 0.339 4.802 4.470 -0.012 0.000 0.313 129 S C -0.213 173.895 174.600 -0.820 0.000 1.078 129 S CA -0.243 57.737 58.200 -0.367 0.000 1.115 129 S CB -0.665 62.518 63.200 -0.028 0.000 1.006 129 S HN 0.299 nan 8.310 nan 0.000 0.487 130 F N 2.017 121.643 119.950 -0.539 0.000 2.735 130 F HA 0.180 4.702 4.527 -0.008 0.000 0.308 130 F C 1.944 177.265 175.800 -0.798 0.000 1.112 130 F CA -0.777 56.722 58.000 -0.834 0.000 1.235 130 F CB -0.179 38.526 39.000 -0.492 0.000 1.027 130 F HN 0.685 nan 8.300 nan 0.000 0.528 131 H N -1.077 117.750 119.070 -0.404 0.000 2.524 131 H HA -0.163 4.386 4.556 -0.011 0.000 0.282 131 H C 1.412 176.704 175.328 -0.059 0.000 1.016 131 H CA 1.589 57.494 56.048 -0.238 0.000 1.270 131 H CB -0.872 28.817 29.762 -0.123 0.000 1.394 131 H HN 0.472 nan 8.280 nan 0.000 0.568 132 Y N 0.651 120.721 120.300 -0.383 0.000 2.529 132 Y HA 0.360 4.902 4.550 -0.014 0.000 0.290 132 Y C 1.016 176.777 175.900 -0.233 0.000 1.177 132 Y CA -0.786 57.168 58.100 -0.243 0.000 1.305 132 Y CB -0.556 37.671 38.460 -0.389 0.000 1.047 132 Y HN -0.026 nan 8.280 nan 0.000 0.522 133 L N 0.934 122.015 121.223 -0.238 0.000 2.505 133 L HA 0.328 4.661 4.340 -0.012 0.000 0.226 133 L C 0.729 177.588 176.870 -0.019 0.000 1.211 133 L CA -0.510 54.261 54.840 -0.116 0.000 0.828 133 L CB 0.453 42.424 42.059 -0.146 0.000 1.331 133 L HN 0.239 nan 8.230 nan 0.000 0.513 134 T N -1.749 112.660 114.554 -0.242 0.000 2.823 134 T HA 0.556 4.899 4.350 -0.012 0.000 0.279 134 T C -2.560 171.522 174.700 -1.029 0.000 0.998 134 T CA -1.933 59.849 62.100 -0.530 0.000 0.994 134 T CB 1.880 70.603 68.868 -0.242 0.000 0.960 134 T HN 0.267 nan 8.240 nan 0.000 0.448 135 P HA 0.331 nan 4.420 nan 0.000 0.279 135 P C -0.306 176.779 177.300 -0.358 0.000 1.282 135 P CA -0.842 61.647 63.100 -1.017 0.000 0.788 135 P CB 0.374 31.674 31.700 -0.668 0.000 1.139 136 F N 1.331 121.133 119.950 -0.246 0.000 2.612 136 F HA 0.066 4.584 4.527 -0.015 0.000 0.389 136 F C 1.533 177.235 175.800 -0.163 0.000 1.055 136 F CA 1.611 59.478 58.000 -0.222 0.000 1.232 136 F CB -0.410 38.463 39.000 -0.211 0.000 1.044 136 F HN 0.380 nan 8.300 nan 0.000 0.560 137 H N 1.605 120.636 119.070 -0.064 0.000 2.948 137 H HA 0.446 4.995 4.556 -0.011 0.000 0.315 137 H C -1.805 173.644 175.328 0.201 0.000 1.360 137 H CA -1.248 54.859 56.048 0.098 0.000 1.125 137 H CB 1.045 30.945 29.762 0.231 0.000 1.844 137 H HN 0.549 nan 8.280 nan 0.000 0.529 138 Q N 0.310 120.464 119.800 0.590 0.000 2.333 138 Q HA 0.194 4.526 4.340 -0.012 0.000 0.267 138 Q C -0.404 176.062 176.000 0.776 0.000 1.012 138 Q CA -0.789 55.348 55.803 0.556 0.000 0.824 138 Q CB 2.286 31.345 28.738 0.535 0.000 1.290 138 Q HN 0.528 nan 8.270 nan 0.000 0.449 139 D N 1.811 122.721 120.400 0.849 0.000 2.178 139 D HA -0.115 4.517 4.640 -0.012 0.000 0.201 139 D C 1.750 178.554 176.300 0.840 0.000 0.980 139 D CA 1.436 55.962 54.000 0.877 0.000 0.842 139 D CB -0.027 41.274 40.800 0.836 0.000 0.948 139 D HN 0.844 nan 8.370 nan 0.000 0.472 140 G N -0.380 108.891 108.800 0.785 0.000 2.498 140 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.219 140 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.219 140 G C 1.376 176.551 174.900 0.459 0.000 1.119 140 G CA 0.084 45.598 45.100 0.690 0.000 0.766 140 G HN 0.269 nan 8.290 nan 0.000 0.552 141 F N 0.214 120.287 119.950 0.205 0.000 2.171 141 F HA -0.013 4.507 4.527 -0.012 0.000 0.300 141 F C 2.095 177.751 175.800 -0.240 0.000 1.090 141 F CA 1.237 59.117 58.000 -0.200 0.000 1.293 141 F CB 0.117 38.628 39.000 -0.816 0.000 1.013 141 F HN 0.220 nan 8.300 nan 0.000 0.486 142 Y N -0.530 119.878 120.300 0.181 0.000 2.500 142 Y HA 0.303 4.846 4.550 -0.013 0.000 0.284 142 Y C 0.680 176.651 175.900 0.118 0.000 1.118 142 Y CA -0.026 58.137 58.100 0.105 0.000 1.241 142 Y CB 0.211 38.818 38.460 0.245 0.000 1.171 142 Y HN -0.269 nan 8.280 nan 0.000 0.540 143 I N 0.369 121.151 120.570 0.353 0.000 2.359 143 I HA 0.576 4.738 4.170 -0.012 0.000 0.294 143 I C 0.510 176.811 176.117 0.307 0.000 0.987 143 I CA -0.166 61.279 61.300 0.241 0.000 1.225 143 I CB 1.324 39.309 38.000 -0.024 0.000 1.366 143 I HN 0.191 nan 8.210 nan 0.000 0.466 144 G N 6.088 115.032 108.800 0.240 0.000 2.435 144 G HA2 0.260 4.212 3.960 -0.012 0.000 0.296 144 G HA3 0.260 4.212 3.960 -0.012 0.000 0.296 144 G C -2.601 172.437 174.900 0.231 0.000 1.240 144 G CA -0.283 44.987 45.100 0.282 0.000 0.872 144 G HN 0.326 nan 8.290 nan 0.000 0.480 145 P HA 0.044 nan 4.420 nan 0.000 0.224 145 P C 0.328 177.761 177.300 0.221 0.000 1.157 145 P CA 0.361 63.568 63.100 0.179 0.000 0.799 145 P CB -0.241 31.511 31.700 0.085 0.000 0.809 146 N N 1.222 120.092 118.700 0.283 0.000 2.479 146 N HA -0.045 4.688 4.740 -0.012 0.000 0.257 146 N C 0.303 176.019 175.510 0.343 0.000 1.232 146 N CA 0.313 53.526 53.050 0.273 0.000 0.920 146 N CB 0.577 39.237 38.487 0.288 0.000 1.105 146 N HN 0.062 nan 8.380 nan 0.000 0.444 147 Q N 0.195 120.101 119.800 0.177 0.000 2.135 147 Q HA 0.044 4.377 4.340 -0.012 0.000 0.231 147 Q C -0.351 175.465 176.000 -0.307 0.000 0.817 147 Q CA -0.105 55.677 55.803 -0.034 0.000 1.073 147 Q CB 0.264 28.996 28.738 -0.010 0.000 1.176 147 Q HN 0.794 nan 8.270 nan 0.000 0.478 148 D N -0.491 119.859 120.400 -0.084 0.000 2.363 148 D HA -0.004 4.629 4.640 -0.012 0.000 0.214 148 D C 0.583 176.907 176.300 0.040 0.000 1.093 148 D CA -0.468 53.489 54.000 -0.071 0.000 0.837 148 D CB -0.497 40.344 40.800 0.069 0.000 0.948 148 D HN 0.078 nan 8.370 nan 0.000 0.507 149 F N 1.024 121.035 119.950 0.102 0.000 2.440 149 F HA 0.582 5.101 4.527 -0.013 0.000 0.323 149 F C 0.337 176.166 175.800 0.049 0.000 1.192 149 F CA -1.040 57.031 58.000 0.118 0.000 1.252 149 F CB 0.625 39.681 39.000 0.093 0.000 1.214 149 F HN -0.356 nan 8.300 nan 0.000 0.578 150 R N 0.532 121.197 120.500 0.276 0.000 2.686 150 R HA 0.429 4.762 4.340 -0.012 0.000 0.286 150 R C -1.080 175.239 176.300 0.032 0.000 0.969 150 R CA -1.050 55.071 56.100 0.034 0.000 0.898 150 R CB 2.111 32.365 30.300 -0.077 0.000 1.183 150 R HN 0.719 nan 8.270 nan 0.000 0.456 151 T N 2.478 116.834 114.554 -0.329 0.000 2.869 151 T HA 0.333 4.675 4.350 -0.012 0.000 0.295 151 T C -0.579 173.754 174.700 -0.612 0.000 0.987 151 T CA 0.173 61.972 62.100 -0.501 0.000 1.109 151 T CB 0.243 68.588 68.868 -0.872 0.000 0.932 151 T HN 0.234 nan 8.240 nan 0.000 0.518 152 F N 2.188 121.886 119.950 -0.419 0.000 2.427 152 F HA 0.437 4.959 4.527 -0.008 0.000 0.348 152 F C -0.428 175.393 175.800 0.035 0.000 1.125 152 F CA -1.011 56.863 58.000 -0.210 0.000 0.989 152 F CB 1.250 40.048 39.000 -0.337 0.000 1.165 152 F HN 0.595 nan 8.300 nan 0.000 0.442 153 W N 8.104 129.471 121.300 0.111 0.000 2.471 153 W HA 0.715 5.369 4.660 -0.010 0.000 0.318 153 W C -1.360 175.332 176.519 0.289 0.000 1.034 153 W CA -1.065 56.408 57.345 0.213 0.000 1.224 153 W CB 1.210 30.807 29.460 0.228 0.000 1.335 153 W HN 0.385 nan 8.180 nan 0.000 0.452 154 I N 5.819 126.409 120.570 0.032 0.000 2.545 154 I HA 0.689 4.852 4.170 -0.012 0.000 0.292 154 I C -2.534 173.370 176.117 -0.356 0.000 1.040 154 I CA -2.961 58.382 61.300 0.072 0.000 1.068 154 I CB 2.357 40.506 38.000 0.249 0.000 1.251 154 I HN 0.158 nan 8.210 nan 0.000 0.424 155 P HA 0.261 nan 4.420 nan 0.000 0.280 155 P C -0.054 177.182 177.300 -0.107 0.000 1.244 155 P CA -0.373 62.661 63.100 -0.110 0.000 0.784 155 P CB 2.106 33.917 31.700 0.185 0.000 0.913 156 L N 2.747 123.878 121.223 -0.154 0.000 2.253 156 L HA 0.207 4.540 4.340 -0.012 0.000 0.205 156 L C 1.403 178.227 176.870 -0.076 0.000 1.078 156 L CA 0.577 55.324 54.840 -0.155 0.000 0.805 156 L CB -0.205 41.735 42.059 -0.199 0.000 0.963 156 L HN 0.393 nan 8.230 nan 0.000 0.459 157 I N -2.358 118.191 120.570 -0.035 0.000 2.957 157 I HA 0.407 4.570 4.170 -0.012 0.000 0.310 157 I C 0.193 176.343 176.117 0.055 0.000 1.063 157 I CA -1.169 60.136 61.300 0.009 0.000 1.033 157 I CB 1.550 39.556 38.000 0.010 0.000 1.230 157 I HN 0.036 nan 8.210 nan 0.000 0.447 158 R N 1.528 122.069 120.500 0.069 0.000 2.734 158 R HA 0.318 4.651 4.340 -0.012 0.000 0.266 158 R C -0.417 175.956 176.300 0.122 0.000 1.044 158 R CA -0.006 56.155 56.100 0.101 0.000 1.128 158 R CB 0.063 30.413 30.300 0.083 0.000 1.010 158 R HN 0.835 nan 8.270 nan 0.000 0.461 159 T N -0.787 113.861 114.554 0.157 0.000 2.945 159 T HA 0.490 4.833 4.350 -0.012 0.000 0.286 159 T C 0.178 174.938 174.700 0.100 0.000 1.025 159 T CA -0.550 61.650 62.100 0.167 0.000 1.039 159 T CB 1.814 70.841 68.868 0.265 0.000 1.068 159 T HN 0.794 nan 8.240 nan 0.000 0.497 160 T N -0.936 113.676 114.554 0.097 0.000 2.926 160 T HA 0.495 4.838 4.350 -0.012 0.000 0.289 160 T C 1.180 175.926 174.700 0.075 0.000 1.054 160 T CA -1.225 60.904 62.100 0.048 0.000 1.015 160 T CB 1.626 70.522 68.868 0.046 0.000 1.167 160 T HN 0.454 nan 8.240 nan 0.000 0.526 161 R N 0.546 121.053 120.500 0.012 0.000 2.117 161 R HA -0.105 4.228 4.340 -0.012 0.000 0.243 161 R C 1.738 178.096 176.300 0.097 0.000 1.143 161 R CA 1.683 57.821 56.100 0.062 0.000 0.968 161 R CB -0.579 29.714 30.300 -0.013 0.000 0.863 161 R HN 0.743 nan 8.270 nan 0.000 0.444 162 E N -0.240 119.994 120.200 0.057 0.000 2.170 162 E HA -0.054 4.288 4.350 -0.012 0.000 0.191 162 E C 1.869 178.499 176.600 0.051 0.000 0.981 162 E CA 1.180 57.603 56.400 0.038 0.000 0.830 162 E CB -0.028 29.691 29.700 0.032 0.000 0.775 162 E HN 0.320 nan 8.360 nan 0.000 0.470 163 S N -0.653 115.099 115.700 0.086 0.000 2.461 163 S HA 0.224 4.687 4.470 -0.012 0.000 0.228 163 S C 1.284 175.951 174.600 0.112 0.000 1.005 163 S CA 0.446 58.710 58.200 0.107 0.000 0.942 163 S CB -0.166 63.108 63.200 0.123 0.000 0.776 163 S HN 0.343 nan 8.310 nan 0.000 0.514 164 G N -0.117 108.748 108.800 0.109 0.000 2.482 164 G HA2 0.405 4.358 3.960 -0.012 0.000 0.214 164 G HA3 0.405 4.358 3.960 -0.012 0.000 0.214 164 G C 0.207 175.145 174.900 0.063 0.000 1.271 164 G CA -0.387 44.697 45.100 -0.027 0.000 0.944 164 G HN 1.886 nan 8.290 nan 0.000 0.568 165 G N -2.749 106.035 108.800 -0.027 0.000 2.292 165 G HA2 0.588 4.541 3.960 -0.012 0.000 0.194 165 G HA3 0.588 4.541 3.960 -0.012 0.000 0.194 165 G C -0.244 174.498 174.900 -0.263 0.000 1.329 165 G CA 1.075 46.184 45.100 0.015 0.000 1.100 165 G HN 2.448 nan 8.290 nan 0.000 0.470 166 V N -1.701 117.881 119.914 -0.554 0.000 2.495 166 V HA 0.911 5.024 4.120 -0.012 0.000 0.298 166 V C 0.425 176.313 176.094 -0.343 0.000 1.031 166 V CA -0.090 61.940 62.300 -0.451 0.000 0.871 166 V CB 0.965 32.453 31.823 -0.559 0.000 0.988 166 V HN 2.306 nan 8.190 nan 0.000 0.432 167 A N 5.849 128.481 122.820 -0.314 0.000 2.290 167 A HA 0.849 5.162 4.320 -0.012 0.000 0.310 167 A C -0.418 177.064 177.584 -0.170 0.000 1.202 167 A CA -0.645 51.267 52.037 -0.209 0.000 0.837 167 A CB 0.524 19.381 19.000 -0.239 0.000 1.139 167 A HN 0.966 nan 8.150 nan 0.000 0.509 168 L N 1.933 123.079 121.223 -0.128 0.000 2.329 168 L HA 0.622 4.955 4.340 -0.012 0.000 0.279 168 L C 0.496 177.340 176.870 -0.043 0.000 1.014 168 L CA -0.716 54.016 54.840 -0.180 0.000 0.814 168 L CB 1.978 43.802 42.059 -0.390 0.000 1.257 168 L HN 0.759 nan 8.230 nan 0.000 0.424 169 A N 1.705 124.533 122.820 0.012 0.000 2.391 169 A HA 0.178 4.491 4.320 -0.012 0.000 0.316 169 A C -0.204 177.399 177.584 0.032 0.000 1.381 169 A CA -0.440 51.610 52.037 0.021 0.000 0.998 169 A CB -0.119 18.853 19.000 -0.048 0.000 1.147 169 A HN 0.703 nan 8.150 nan 0.000 0.545 170 D N 2.744 123.195 120.400 0.084 0.000 2.520 170 D HA 0.256 4.889 4.640 -0.012 0.000 0.243 170 D C 1.465 177.852 176.300 0.144 0.000 1.160 170 D CA 1.999 56.119 54.000 0.199 0.000 0.877 170 D CB 0.257 41.234 40.800 0.296 0.000 1.150 170 D HN 1.137 nan 8.370 nan 0.000 0.494 171 G N 3.011 111.919 108.800 0.181 0.000 2.153 171 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.252 171 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.252 171 G C 0.906 175.866 174.900 0.100 0.000 0.994 171 G CA 0.960 46.148 45.100 0.147 0.000 0.698 171 G HN 0.785 nan 8.290 nan 0.000 0.521 172 S N 0.304 116.076 115.700 0.119 0.000 2.603 172 S HA 0.058 4.521 4.470 -0.012 0.000 0.220 172 S C 1.592 176.216 174.600 0.040 0.000 0.967 172 S CA 0.896 59.103 58.200 0.012 0.000 0.920 172 S CB -0.375 62.808 63.200 -0.029 0.000 0.773 172 S HN 0.984 nan 8.310 nan 0.000 0.529 173 H N 0.487 119.489 119.070 -0.113 0.000 2.529 173 H HA 0.399 4.949 4.556 -0.010 0.000 0.277 173 H C 1.005 176.217 175.328 -0.193 0.000 1.004 173 H CA -0.348 55.616 56.048 -0.139 0.000 1.167 173 H CB -0.340 29.210 29.762 -0.353 0.000 1.445 173 H HN 0.382 nan 8.280 nan 0.000 0.554 174 R N 1.066 121.240 120.500 -0.543 0.000 2.432 174 R HA 0.179 4.511 4.340 -0.012 0.000 0.260 174 R C 0.918 177.081 176.300 -0.228 0.000 0.935 174 R CA -0.012 55.793 56.100 -0.492 0.000 1.080 174 R CB 0.514 30.475 30.300 -0.565 0.000 1.155 174 R HN 0.342 nan 8.270 nan 0.000 0.531 175 R N -0.725 119.683 120.500 -0.153 0.000 2.662 175 R HA 0.339 4.672 4.340 -0.012 0.000 0.396 175 R C 0.192 176.439 176.300 -0.088 0.000 1.096 175 R CA 0.148 56.186 56.100 -0.105 0.000 1.081 175 R CB 0.552 30.790 30.300 -0.105 0.000 1.382 175 R HN 0.086 nan 8.270 nan 0.000 0.580 176 G N 2.016 110.772 108.800 -0.074 0.000 2.645 176 G HA2 -0.313 3.639 3.960 -0.012 0.000 0.239 176 G HA3 -0.313 3.639 3.960 -0.012 0.000 0.239 176 G C -1.088 173.562 174.900 -0.416 0.000 1.331 176 G CA -0.462 44.508 45.100 -0.217 0.000 0.890 176 G HN 0.316 nan 8.290 nan 0.000 0.572 177 K N 0.798 120.946 120.400 -0.420 0.000 2.350 177 K HA 0.360 4.673 4.320 -0.012 0.000 0.279 177 K C 0.846 177.431 176.600 -0.026 0.000 1.027 177 K CA 0.186 56.359 56.287 -0.190 0.000 0.969 177 K CB 0.668 33.139 32.500 -0.048 0.000 0.954 177 K HN 0.497 nan 8.250 nan 0.000 0.474 178 R N 1.409 121.949 120.500 0.067 0.000 2.720 178 R HA 0.181 4.513 4.340 -0.012 0.000 0.272 178 R C -0.676 175.698 176.300 0.124 0.000 0.991 178 R CA -1.049 55.072 56.100 0.035 0.000 1.010 178 R CB 0.882 31.148 30.300 -0.058 0.000 1.141 178 R HN 0.549 nan 8.270 nan 0.000 0.494 179 D N 1.787 122.207 120.400 0.032 0.000 2.458 179 D HA 0.048 4.681 4.640 -0.012 0.000 0.243 179 D C -0.458 175.803 176.300 -0.066 0.000 1.146 179 D CA 0.700 54.725 54.000 0.043 0.000 0.877 179 D CB 0.464 41.264 40.800 -0.000 0.000 1.176 179 D HN 0.277 nan 8.370 nan 0.000 0.461 180 H N -0.295 118.589 119.070 -0.310 0.000 2.466 180 H HA 0.501 5.050 4.556 -0.012 0.000 0.338 180 H C -0.118 175.079 175.328 -0.218 0.000 1.091 180 H CA -0.859 54.917 56.048 -0.453 0.000 1.207 180 H CB 1.304 30.325 29.762 -1.235 0.000 1.466 180 H HN 0.104 nan 8.280 nan 0.000 0.493 181 V N 1.423 121.319 119.914 -0.030 0.000 2.864 181 V HA 0.447 4.559 4.120 -0.012 0.000 0.314 181 V C 0.087 176.219 176.094 0.064 0.000 1.073 181 V CA -1.384 60.933 62.300 0.028 0.000 0.956 181 V CB 1.955 33.787 31.823 0.014 0.000 1.023 181 V HN 0.718 nan 8.190 nan 0.000 0.435 182 L N 3.353 124.629 121.223 0.088 0.000 2.578 182 L HA 0.240 4.573 4.340 -0.012 0.000 0.279 182 L C 0.127 177.061 176.870 0.106 0.000 1.227 182 L CA 0.782 55.689 54.840 0.111 0.000 0.900 182 L CB 0.120 42.242 42.059 0.104 0.000 1.144 182 L HN 0.986 nan 8.230 nan 0.000 0.496 183 N N 3.939 122.723 118.700 0.141 0.000 2.531 183 N HA 0.124 4.857 4.740 -0.012 0.000 0.268 183 N C 0.218 175.817 175.510 0.148 0.000 1.023 183 N CA -0.437 52.709 53.050 0.160 0.000 0.896 183 N CB 1.274 39.915 38.487 0.256 0.000 1.233 183 N HN 0.631 nan 8.380 nan 0.000 0.512 184 E N 0.869 121.118 120.200 0.080 0.000 2.338 184 E HA -0.088 4.255 4.350 -0.012 0.000 0.197 184 E C 1.202 177.797 176.600 -0.009 0.000 1.007 184 E CA 0.641 57.067 56.400 0.043 0.000 0.849 184 E CB 0.178 29.889 29.700 0.018 0.000 0.774 184 E HN 0.691 nan 8.360 nan 0.000 0.506 185 S N -0.445 115.215 115.700 -0.067 0.000 2.562 185 S HA 0.032 4.495 4.470 -0.012 0.000 0.221 185 S C 0.426 174.738 174.600 -0.480 0.000 0.975 185 S CA -0.129 57.904 58.200 -0.279 0.000 0.918 185 S CB -0.128 62.835 63.200 -0.395 0.000 0.772 185 S HN -0.034 nan 8.310 nan 0.000 0.531 186 F N 1.671 121.639 119.950 0.030 0.000 2.493 186 F HA 0.652 5.171 4.527 -0.013 0.000 0.329 186 F C 0.466 176.300 175.800 0.057 0.000 1.126 186 F CA -0.914 57.104 58.000 0.031 0.000 0.937 186 F CB 1.838 40.831 39.000 -0.011 0.000 1.146 186 F HN -0.147 nan 8.300 nan 0.000 0.442 187 R N 2.464 123.119 120.500 0.257 0.000 2.725 187 R HA 0.703 5.036 4.340 -0.012 0.000 0.277 187 R C -1.112 175.264 176.300 0.127 0.000 0.987 187 R CA -1.294 54.913 56.100 0.179 0.000 0.901 187 R CB 2.709 33.081 30.300 0.120 0.000 1.207 187 R HN 0.411 nan 8.270 nan 0.000 0.463 188 R N 2.372 122.878 120.500 0.011 0.000 2.500 188 R HA 0.258 4.590 4.340 -0.012 0.000 0.299 188 R C -1.019 175.060 176.300 -0.369 0.000 1.038 188 R CA -0.712 55.174 56.100 -0.356 0.000 0.903 188 R CB 0.769 30.750 30.300 -0.532 0.000 1.177 188 R HN 0.703 nan 8.270 nan 0.000 0.455 189 F N 0.842 120.946 119.950 0.257 0.000 3.023 189 F HA -0.247 4.274 4.527 -0.011 0.000 0.297 189 F C 1.197 177.086 175.800 0.148 0.000 0.858 189 F CA 0.839 58.975 58.000 0.227 0.000 1.222 189 F CB -2.232 36.927 39.000 0.266 0.000 1.263 189 F HN 0.901 nan 8.300 nan 0.000 0.565 190 G N -1.640 107.261 108.800 0.168 0.000 2.257 190 G HA2 -0.367 3.585 3.960 -0.012 0.000 0.267 190 G HA3 -0.367 3.585 3.960 -0.012 0.000 0.267 190 G C 0.279 175.177 174.900 -0.004 0.000 0.984 190 G CA 0.494 45.617 45.100 0.037 0.000 0.626 190 G HN 0.773 nan 8.290 nan 0.000 0.540 191 H N 2.318 121.469 119.070 0.136 0.000 2.646 191 H HA 0.282 4.831 4.556 -0.012 0.000 0.325 191 H C -2.025 173.367 175.328 0.107 0.000 1.075 191 H CA -0.803 55.322 56.048 0.130 0.000 1.421 191 H CB 1.242 31.111 29.762 0.179 0.000 1.461 191 H HN 0.250 nan 8.280 nan 0.000 0.525 192 P HA -0.036 nan 4.420 nan 0.000 0.271 192 P C 0.170 177.598 177.300 0.212 0.000 1.218 192 P CA -0.123 63.086 63.100 0.182 0.000 0.780 192 P CB 1.112 32.898 31.700 0.144 0.000 0.901 193 V N 1.304 121.340 119.914 0.204 0.000 3.211 193 V HA 0.604 4.717 4.120 -0.012 0.000 0.319 193 V C 0.207 176.433 176.094 0.220 0.000 1.096 193 V CA -1.071 61.352 62.300 0.206 0.000 1.029 193 V CB 1.037 32.934 31.823 0.122 0.000 1.137 193 V HN 0.360 nan 8.190 nan 0.000 0.453 194 R N 0.412 121.083 120.500 0.284 0.000 2.460 194 R HA 0.763 5.096 4.340 -0.012 0.000 0.303 194 R C -0.098 176.314 176.300 0.187 0.000 0.968 194 R CA -0.065 56.163 56.100 0.214 0.000 0.889 194 R CB 1.837 32.250 30.300 0.189 0.000 1.123 194 R HN 1.152 nan 8.270 nan 0.000 0.455 195 G N 2.002 110.836 108.800 0.056 0.000 2.642 195 G HA2 0.498 4.451 3.960 -0.012 0.000 0.293 195 G HA3 0.498 4.451 3.960 -0.012 0.000 0.293 195 G C -0.669 174.088 174.900 -0.239 0.000 1.341 195 G CA -0.904 44.165 45.100 -0.052 0.000 0.916 195 G HN 0.413 nan 8.290 nan 0.000 0.474 196 I N 1.751 122.089 120.570 -0.386 0.000 2.471 196 I HA 0.173 4.336 4.170 -0.012 0.000 0.286 196 I C -1.920 174.114 176.117 -0.139 0.000 1.079 196 I CA -1.499 59.583 61.300 -0.364 0.000 1.398 196 I CB 1.491 39.234 38.000 -0.428 0.000 1.403 196 I HN 0.115 nan 8.210 nan 0.000 0.530 197 P HA 0.004 nan 4.420 nan 0.000 0.261 197 P C -2.009 175.254 177.300 -0.063 0.000 1.183 197 P CA -0.756 62.316 63.100 -0.048 0.000 0.761 197 P CB 0.054 31.720 31.700 -0.056 0.000 0.785 198 P HA -0.204 nan 4.420 nan 0.000 0.218 198 P C 1.563 178.815 177.300 -0.081 0.000 1.146 198 P CA 1.595 64.726 63.100 0.052 0.000 0.813 198 P CB -0.190 31.632 31.700 0.202 0.000 0.778 199 T N -1.408 113.112 114.554 -0.057 0.000 2.962 199 T HA -0.162 4.180 4.350 -0.012 0.000 0.270 199 T C 1.469 176.101 174.700 -0.114 0.000 1.088 199 T CA 0.973 63.030 62.100 -0.072 0.000 1.127 199 T CB -0.606 68.235 68.868 -0.044 0.000 0.883 199 T HN 0.176 nan 8.240 nan 0.000 0.493 200 E N 0.189 120.299 120.200 -0.151 0.000 2.463 200 E HA 0.138 4.481 4.350 -0.012 0.000 0.193 200 E C -0.658 175.795 176.600 -0.244 0.000 1.041 200 E CA -0.157 56.141 56.400 -0.171 0.000 0.879 200 E CB 0.456 30.063 29.700 -0.155 0.000 0.997 200 E HN 0.260 nan 8.360 nan 0.000 0.478 201 V N 1.491 121.213 119.914 -0.321 0.000 2.347 201 V HA 0.113 4.226 4.120 -0.012 0.000 0.280 201 V C 0.199 176.128 176.094 -0.276 0.000 1.021 201 V CA -0.615 61.440 62.300 -0.408 0.000 0.847 201 V CB 1.263 32.608 31.823 -0.795 0.000 0.990 201 V HN 0.100 nan 8.190 nan 0.000 0.444 202 S N 3.013 118.576 115.700 -0.228 0.000 2.560 202 S HA 0.029 4.492 4.470 -0.012 0.000 0.284 202 S C 1.272 175.759 174.600 -0.188 0.000 1.327 202 S CA 0.035 58.126 58.200 -0.183 0.000 1.055 202 S CB 0.664 63.761 63.200 -0.171 0.000 0.868 202 S HN 0.897 nan 8.310 nan 0.000 0.506 203 E N 1.788 121.897 120.200 -0.151 0.000 2.209 203 E HA -0.177 4.166 4.350 -0.012 0.000 0.196 203 E C 0.615 177.048 176.600 -0.278 0.000 0.993 203 E CA 1.364 57.681 56.400 -0.140 0.000 0.819 203 E CB 0.047 29.700 29.700 -0.077 0.000 0.745 203 E HN 0.686 nan 8.360 nan 0.000 0.477 204 D N 0.408 120.625 120.400 -0.305 0.000 2.317 204 D HA -0.066 4.566 4.640 -0.012 0.000 0.211 204 D C 0.041 175.986 176.300 -0.591 0.000 0.966 204 D CA 0.645 54.373 54.000 -0.454 0.000 0.876 204 D CB 0.030 40.695 40.800 -0.224 0.000 0.927 204 D HN 0.233 nan 8.370 nan 0.000 0.519 205 E N 1.517 121.487 120.200 -0.384 0.000 2.122 205 E HA 0.037 4.379 4.350 -0.012 0.000 0.288 205 E C -0.328 176.167 176.600 -0.175 0.000 1.260 205 E CA -0.289 55.968 56.400 -0.239 0.000 1.344 205 E CB 0.012 29.610 29.700 -0.171 0.000 1.337 205 E HN 0.241 nan 8.360 nan 0.000 0.484 206 H N 1.461 120.536 119.070 0.009 0.000 3.167 206 H HA -0.064 4.486 4.556 -0.010 0.000 0.306 206 H C 0.517 175.858 175.328 0.022 0.000 0.965 206 H CA 0.487 56.545 56.048 0.017 0.000 1.408 206 H CB 0.362 30.143 29.762 0.032 0.000 1.406 206 H HN 0.322 nan 8.280 nan 0.000 0.576 207 L N 5.025 126.325 121.223 0.129 0.000 2.410 207 L HA 0.141 4.474 4.340 -0.012 0.000 0.273 207 L C 0.345 177.241 176.870 0.044 0.000 1.152 207 L CA 0.135 55.025 54.840 0.084 0.000 0.855 207 L CB 0.323 42.433 42.059 0.085 0.000 1.129 207 L HN 0.296 nan 8.230 nan 0.000 0.463 208 L N 3.359 124.585 121.223 0.005 0.000 2.381 208 L HA 0.545 4.877 4.340 -0.012 0.000 0.268 208 L C -0.986 175.817 176.870 -0.111 0.000 0.997 208 L CA -0.848 53.960 54.840 -0.053 0.000 0.818 208 L CB 1.998 44.052 42.059 -0.009 0.000 1.310 208 L HN 0.523 nan 8.230 nan 0.000 0.416 209 H N 0.943 119.701 119.070 -0.519 0.000 3.099 209 H HA 0.559 5.137 4.556 0.037 0.000 0.342 209 H C -1.754 172.988 175.328 -0.976 0.000 1.054 209 H CA -0.379 55.181 56.048 -0.812 0.000 1.328 209 H CB 1.880 31.398 29.762 -0.408 0.000 1.876 209 H HN 0.542 nan 8.280 nan 0.000 0.495 210 S N 5.547 120.090 115.700 -1.928 0.000 2.566 210 S HA 0.482 4.945 4.470 -0.012 0.000 0.298 210 S C -2.693 171.339 174.600 -0.947 0.000 1.083 210 S CA -1.426 56.040 58.200 -1.224 0.000 0.978 210 S CB 1.884 64.495 63.200 -0.981 0.000 1.073 210 S HN 0.560 nan 8.310 nan 0.000 0.491 211 P HA 0.214 nan 4.420 nan 0.000 0.266 211 P C -0.956 176.317 177.300 -0.045 0.000 1.195 211 P CA 0.322 63.292 63.100 -0.218 0.000 0.768 211 P CB 0.291 31.926 31.700 -0.107 0.000 0.838 212 M N 1.297 120.959 119.600 0.104 0.000 2.572 212 M HA 0.363 4.836 4.480 -0.012 0.000 0.299 212 M C -0.046 176.391 176.300 0.230 0.000 1.205 212 M CA -0.770 54.689 55.300 0.266 0.000 0.876 212 M CB 2.503 35.338 32.600 0.392 0.000 1.728 212 M HN 0.173 nan 8.290 nan 0.000 0.458 213 E N 1.802 122.143 120.200 0.235 0.000 2.202 213 E HA 0.489 4.832 4.350 -0.012 0.000 0.272 213 E C -2.492 174.204 176.600 0.160 0.000 0.951 213 E CA -1.775 54.722 56.400 0.162 0.000 0.813 213 E CB 1.533 31.310 29.700 0.128 0.000 1.151 213 E HN 0.225 nan 8.360 nan 0.000 0.398 214 P HA 0.017 nan 4.420 nan 0.000 0.264 214 P C 0.681 178.042 177.300 0.101 0.000 1.183 214 P CA 0.977 64.127 63.100 0.083 0.000 0.763 214 P CB 0.425 32.147 31.700 0.036 0.000 0.807 215 G N 1.911 110.787 108.800 0.127 0.000 2.259 215 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.217 215 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.217 215 G C -0.114 174.889 174.900 0.171 0.000 1.001 215 G CA -0.336 44.848 45.100 0.140 0.000 0.627 215 G HN 0.505 nan 8.290 nan 0.000 0.501 216 D N 0.600 121.125 120.400 0.209 0.000 2.313 216 D HA 0.656 5.289 4.640 -0.012 0.000 0.247 216 D C 0.610 177.123 176.300 0.354 0.000 1.094 216 D CA 0.236 54.395 54.000 0.265 0.000 0.925 216 D CB 1.315 42.352 40.800 0.394 0.000 1.188 216 D HN 0.374 nan 8.370 nan 0.000 0.430 217 I N 1.119 121.911 120.570 0.370 0.000 2.545 217 I HA 0.279 4.442 4.170 -0.012 0.000 0.292 217 I C -1.000 175.375 176.117 0.429 0.000 1.040 217 I CA -1.076 60.480 61.300 0.426 0.000 1.068 217 I CB 2.059 40.306 38.000 0.411 0.000 1.251 217 I HN 0.017 nan 8.210 nan 0.000 0.424 218 L N 7.556 129.022 121.223 0.405 0.000 2.341 218 L HA 0.717 5.050 4.340 -0.012 0.000 0.278 218 L C -1.163 175.748 176.870 0.069 0.000 1.005 218 L CA -0.429 54.545 54.840 0.222 0.000 0.818 218 L CB 1.623 43.722 42.059 0.067 0.000 1.259 218 L HN 0.509 nan 8.230 nan 0.000 0.418 219 L N 2.851 124.024 121.223 -0.084 0.000 2.409 219 L HA 0.954 5.287 4.340 -0.012 0.000 0.262 219 L C -1.333 175.472 176.870 -0.109 0.000 0.992 219 L CA -0.587 53.953 54.840 -0.501 0.000 0.817 219 L CB 2.061 43.388 42.059 -1.220 0.000 1.350 219 L HN 0.560 nan 8.230 nan 0.000 0.411 220 F N -1.777 118.065 119.950 -0.179 0.000 2.678 220 F HA 0.555 5.073 4.527 -0.015 0.000 0.308 220 F C -0.241 175.583 175.800 0.039 0.000 1.118 220 F CA -1.145 56.851 58.000 -0.005 0.000 0.959 220 F CB 0.669 39.620 39.000 -0.082 0.000 1.305 220 F HN 0.888 nan 8.300 nan 0.000 0.443 221 H N 1.376 120.563 119.070 0.196 0.000 2.929 221 H HA 0.422 4.970 4.556 -0.013 0.000 0.358 221 H C 1.211 176.562 175.328 0.038 0.000 1.111 221 H CA 0.835 56.917 56.048 0.056 0.000 1.409 221 H CB 1.732 31.412 29.762 -0.136 0.000 1.373 221 H HN 0.935 nan 8.280 nan 0.000 0.610 222 A N 3.312 125.873 122.820 -0.431 0.000 2.032 222 A HA -0.211 4.102 4.320 -0.012 0.000 0.221 222 A C 1.400 179.180 177.584 0.326 0.000 1.165 222 A CA 1.897 53.733 52.037 -0.334 0.000 0.645 222 A CB -0.591 17.800 19.000 -1.015 0.000 0.807 222 A HN 0.969 nan 8.150 nan 0.000 0.453 223 H N -2.920 116.470 119.070 0.532 0.000 2.594 223 H HA 0.254 4.802 4.556 -0.013 0.000 0.279 223 H C 0.318 175.836 175.328 0.317 0.000 1.042 223 H CA -0.479 55.807 56.048 0.397 0.000 1.177 223 H CB 0.151 30.094 29.762 0.303 0.000 1.524 223 H HN 0.472 nan 8.280 nan 0.000 0.537 224 M N 1.990 121.860 119.600 0.450 0.000 2.303 224 M HA 0.053 4.526 4.480 -0.012 0.000 0.350 224 M C -0.731 175.734 176.300 0.275 0.000 1.518 224 M CA -0.493 54.970 55.300 0.272 0.000 1.070 224 M CB -0.371 32.341 32.600 0.187 0.000 1.910 224 M HN 0.128 nan 8.290 nan 0.000 0.458 225 C N 7.660 127.050 119.300 0.149 0.000 2.566 225 C HA 0.560 5.013 4.460 -0.012 0.000 0.393 225 C C 0.111 175.175 174.990 0.124 0.000 1.309 225 C CA -0.324 58.747 59.018 0.089 0.000 1.801 225 C CB -1.444 26.253 27.740 -0.071 0.000 2.493 225 C HN 0.900 nan 8.230 nan 0.000 0.575 226 H N 1.245 120.262 119.070 -0.088 0.000 3.008 226 H HA 0.759 5.307 4.556 -0.013 0.000 0.354 226 H C -1.395 173.773 175.328 -0.268 0.000 1.252 226 H CA -0.970 54.939 56.048 -0.232 0.000 1.117 226 H CB 1.571 30.976 29.762 -0.594 0.000 1.857 226 H HN 0.758 nan 8.280 nan 0.000 0.547 227 K N 0.609 120.789 120.400 -0.366 0.000 2.555 227 K HA 0.526 4.839 4.320 -0.012 0.000 0.279 227 K C -1.202 175.211 176.600 -0.311 0.000 0.986 227 K CA -0.922 55.090 56.287 -0.458 0.000 0.880 227 K CB 2.028 33.989 32.500 -0.898 0.000 1.474 227 K HN 0.421 nan 8.250 nan 0.000 0.433 228 S N 0.964 116.514 115.700 -0.251 0.000 2.576 228 S HA 0.283 4.746 4.470 -0.012 0.000 0.276 228 S C 0.109 174.537 174.600 -0.286 0.000 1.339 228 S CA -0.520 57.573 58.200 -0.180 0.000 1.039 228 S CB 0.013 63.146 63.200 -0.111 0.000 0.902 228 S HN 0.388 nan 8.310 nan 0.000 0.516 229 I N 4.054 124.447 120.570 -0.295 0.000 2.339 229 I HA 0.317 4.480 4.170 -0.012 0.000 0.290 229 I C -2.293 173.631 176.117 -0.322 0.000 0.994 229 I CA -2.485 58.599 61.300 -0.360 0.000 1.191 229 I CB 1.509 39.207 38.000 -0.504 0.000 1.343 229 I HN 0.346 nan 8.210 nan 0.000 0.458 230 P HA 0.049 nan 4.420 nan 0.000 0.272 230 P C -0.748 176.353 177.300 -0.333 0.000 1.223 230 P CA -0.430 62.258 63.100 -0.687 0.000 0.784 230 P CB 0.456 31.290 31.700 -1.444 0.000 0.923 231 N N 2.461 121.100 118.700 -0.102 0.000 2.402 231 N HA 0.111 4.844 4.740 -0.012 0.000 0.252 231 N C -0.495 175.105 175.510 0.150 0.000 1.118 231 N CA 0.142 53.248 53.050 0.093 0.000 0.945 231 N CB -0.497 38.119 38.487 0.216 0.000 1.147 231 N HN 0.317 nan 8.380 nan 0.000 0.495 232 L N 2.024 123.294 121.223 0.077 0.000 3.209 232 L HA 0.203 4.536 4.340 -0.012 0.000 0.279 232 L C 0.478 177.391 176.870 0.071 0.000 1.301 232 L CA -0.407 54.490 54.840 0.096 0.000 1.004 232 L CB 0.071 42.164 42.059 0.057 0.000 1.402 232 L HN 0.408 nan 8.230 nan 0.000 0.577 233 S N -0.888 114.859 115.700 0.079 0.000 2.564 233 S HA 0.297 4.760 4.470 -0.012 0.000 0.278 233 S C 0.592 175.229 174.600 0.060 0.000 1.333 233 S CA -0.384 57.855 58.200 0.065 0.000 1.048 233 S CB 1.831 65.075 63.200 0.074 0.000 0.900 233 S HN 0.364 nan 8.310 nan 0.000 0.505 234 K N 0.425 120.853 120.400 0.047 0.000 2.556 234 K HA 0.214 4.527 4.320 -0.012 0.000 0.201 234 K C -0.697 175.924 176.600 0.034 0.000 1.423 234 K CA 0.023 56.334 56.287 0.040 0.000 1.010 234 K CB 0.452 32.972 32.500 0.033 0.000 1.409 234 K HN 0.641 nan 8.250 nan 0.000 0.538 235 D N 2.071 122.490 120.400 0.032 0.000 2.337 235 D HA 0.176 4.808 4.640 -0.012 0.000 0.238 235 D C -2.628 173.688 176.300 0.027 0.000 1.331 235 D CA -1.226 52.791 54.000 0.027 0.000 0.967 235 D CB 1.202 42.015 40.800 0.022 0.000 1.382 235 D HN -0.038 nan 8.370 nan 0.000 0.549 236 P HA 0.378 nan 4.420 nan 0.000 0.284 236 P C -0.217 177.109 177.300 0.043 0.000 1.253 236 P CA -0.607 62.514 63.100 0.035 0.000 0.800 236 P CB 1.172 32.892 31.700 0.034 0.000 0.961 237 R N 2.407 122.933 120.500 0.044 0.000 2.288 237 R HA 0.348 4.681 4.340 -0.012 0.000 0.330 237 R C -0.524 175.812 176.300 0.060 0.000 1.069 237 R CA -0.102 56.030 56.100 0.054 0.000 0.941 237 R CB -0.348 29.982 30.300 0.050 0.000 0.998 237 R HN 0.500 nan 8.270 nan 0.000 0.452 238 L N 4.450 125.717 121.223 0.072 0.000 2.354 238 L HA 0.449 4.782 4.340 -0.012 0.000 0.269 238 L C 0.109 177.039 176.870 0.100 0.000 1.005 238 L CA -1.197 53.689 54.840 0.077 0.000 0.819 238 L CB 2.042 44.147 42.059 0.077 0.000 1.311 238 L HN 0.479 nan 8.230 nan 0.000 0.423 239 M N 2.311 121.969 119.600 0.097 0.000 2.245 239 M HA 0.170 4.643 4.480 -0.012 0.000 0.330 239 M C 0.081 176.457 176.300 0.126 0.000 1.098 239 M CA 0.197 55.571 55.300 0.123 0.000 1.172 239 M CB 0.419 33.079 32.600 0.102 0.000 1.467 239 M HN 0.454 nan 8.290 nan 0.000 0.454 240 R N 3.490 124.086 120.500 0.160 0.000 2.215 240 R HA 0.511 4.844 4.340 -0.012 0.000 0.336 240 R C -1.554 174.769 176.300 0.038 0.000 0.996 240 R CA -0.108 56.076 56.100 0.141 0.000 0.847 240 R CB 0.464 30.899 30.300 0.225 0.000 1.127 240 R HN 0.728 nan 8.270 nan 0.000 0.465 241 M N 3.175 122.773 119.600 -0.002 0.000 2.125 241 M HA 0.264 4.736 4.480 -0.012 0.000 0.321 241 M C -0.497 175.698 176.300 -0.176 0.000 0.983 241 M CA -0.478 54.773 55.300 -0.081 0.000 0.934 241 M CB 2.132 34.705 32.600 -0.046 0.000 1.542 241 M HN 0.658 nan 8.290 nan 0.000 0.424 242 S N 3.780 119.303 115.700 -0.294 0.000 2.625 242 S HA 0.938 5.401 4.470 -0.012 0.000 0.271 242 S C -0.895 173.436 174.600 -0.449 0.000 1.161 242 S CA -1.084 56.816 58.200 -0.501 0.000 0.820 242 S CB 2.229 64.913 63.200 -0.858 0.000 1.137 242 S HN 0.826 nan 8.310 nan 0.000 0.470 243 M N 0.265 119.578 119.600 -0.478 0.000 2.531 243 M HA 0.723 5.196 4.480 -0.012 0.000 0.286 243 M C -2.422 173.796 176.300 -0.136 0.000 1.232 243 M CA -0.598 54.547 55.300 -0.257 0.000 0.877 243 M CB 2.558 35.063 32.600 -0.157 0.000 1.726 243 M HN 0.765 nan 8.290 nan 0.000 0.463 244 D N 1.057 121.465 120.400 0.012 0.000 2.879 244 D HA 0.553 5.186 4.640 -0.012 0.000 0.236 244 D C -1.495 174.841 176.300 0.061 0.000 1.171 244 D CA -0.196 53.862 54.000 0.096 0.000 0.868 244 D CB 2.777 43.679 40.800 0.170 0.000 1.598 244 D HN 0.711 nan 8.370 nan 0.000 0.497 245 T N 0.189 114.656 114.554 -0.145 0.000 2.773 245 T HA 0.677 5.020 4.350 -0.012 0.000 0.278 245 T C -1.128 173.299 174.700 -0.454 0.000 1.011 245 T CA -0.576 61.307 62.100 -0.363 0.000 1.014 245 T CB 1.587 69.988 68.868 -0.779 0.000 1.293 245 T HN 0.314 nan 8.240 nan 0.000 0.554 246 R N 0.148 120.221 120.500 -0.712 0.000 2.803 246 R HA 0.823 5.156 4.340 -0.012 0.000 0.276 246 R C -1.381 174.437 176.300 -0.803 0.000 0.978 246 R CA -0.565 54.993 56.100 -0.904 0.000 0.939 246 R CB 2.034 31.282 30.300 -1.754 0.000 1.179 246 R HN 0.395 nan 8.270 nan 0.000 0.472 247 V N 1.957 121.627 119.914 -0.407 0.000 2.925 247 V HA 0.565 4.678 4.120 -0.012 0.000 0.311 247 V C -0.885 175.164 176.094 -0.074 0.000 1.104 247 V CA -0.820 61.268 62.300 -0.353 0.000 0.954 247 V CB 1.935 33.236 31.823 -0.870 0.000 1.022 247 V HN 0.842 nan 8.190 nan 0.000 0.427 248 Q N 2.872 122.561 119.800 -0.185 0.000 2.511 248 Q HA 0.645 4.978 4.340 -0.012 0.000 0.289 248 Q C -3.144 172.612 176.000 -0.407 0.000 1.021 248 Q CA -2.317 53.391 55.803 -0.158 0.000 0.785 248 Q CB 2.396 31.284 28.738 0.251 0.000 1.472 248 Q HN 0.374 nan 8.270 nan 0.000 0.411 249 P HA -0.049 nan 4.420 nan 0.000 0.265 249 P C -0.001 177.256 177.300 -0.073 0.000 1.187 249 P CA 0.638 63.621 63.100 -0.194 0.000 0.766 249 P CB 0.575 32.267 31.700 -0.014 0.000 0.820 250 A N 4.354 127.145 122.820 -0.048 0.000 2.024 250 A HA -0.216 4.097 4.320 -0.012 0.000 0.220 250 A C 1.735 179.305 177.584 -0.023 0.000 1.164 250 A CA 1.509 53.552 52.037 0.010 0.000 0.643 250 A CB -0.821 18.194 19.000 0.024 0.000 0.806 250 A HN 0.517 nan 8.150 nan 0.000 0.451 251 K N 0.213 120.605 120.400 -0.013 0.000 2.365 251 K HA 0.086 4.399 4.320 -0.012 0.000 0.197 251 K C 0.279 176.876 176.600 -0.004 0.000 1.042 251 K CA 0.211 56.494 56.287 -0.008 0.000 0.987 251 K CB 0.064 32.571 32.500 0.012 0.000 0.779 251 K HN 0.382 nan 8.250 nan 0.000 0.484 252 S N 0.613 116.315 115.700 0.003 0.000 2.603 252 S HA 0.010 4.473 4.470 -0.012 0.000 0.268 252 S C -0.138 174.469 174.600 0.012 0.000 1.317 252 S CA -0.489 57.736 58.200 0.042 0.000 1.012 252 S CB 0.562 63.812 63.200 0.083 0.000 0.926 252 S HN 0.291 nan 8.310 nan 0.000 0.539 253 H N 1.753 120.809 119.070 -0.024 0.000 3.034 253 H HA 0.075 4.624 4.556 -0.012 0.000 0.324 253 H C 0.013 175.285 175.328 -0.092 0.000 1.015 253 H CA 0.622 56.638 56.048 -0.053 0.000 1.429 253 H CB 0.262 30.017 29.762 -0.012 0.000 1.429 253 H HN 0.348 nan 8.280 nan 0.000 0.585 254 R N 4.386 124.417 120.500 -0.782 0.000 2.215 254 R HA 0.311 4.644 4.340 -0.012 0.000 0.337 254 R C 0.489 176.318 176.300 -0.785 0.000 1.010 254 R CA -0.233 55.438 56.100 -0.714 0.000 0.871 254 R CB 1.325 31.154 30.300 -0.786 0.000 1.134 254 R HN 0.803 nan 8.270 nan 0.000 0.477 255 G N 1.091 109.593 108.800 -0.498 0.000 2.535 255 G HA2 -0.004 3.949 3.960 -0.012 0.000 0.282 255 G HA3 -0.004 3.949 3.960 -0.012 0.000 0.282 255 G C 0.392 175.198 174.900 -0.157 0.000 1.350 255 G CA -0.533 44.446 45.100 -0.201 0.000 1.039 255 G HN 0.567 nan 8.290 nan 0.000 0.509 256 F N 0.463 120.342 119.950 -0.118 0.000 2.069 256 F HA -0.186 4.334 4.527 -0.012 0.000 0.298 256 F C 2.519 178.241 175.800 -0.130 0.000 1.113 256 F CA 2.278 60.219 58.000 -0.099 0.000 1.214 256 F CB -0.028 38.947 39.000 -0.041 0.000 0.978 256 F HN 0.298 nan 8.300 nan 0.000 0.474 257 N N 0.720 119.384 118.700 -0.061 0.000 2.223 257 N HA -0.137 4.596 4.740 -0.012 0.000 0.185 257 N C 1.990 177.240 175.510 -0.433 0.000 1.016 257 N CA 1.260 54.224 53.050 -0.144 0.000 0.863 257 N CB -0.745 37.827 38.487 0.142 0.000 0.983 257 N HN 0.440 nan 8.380 nan 0.000 0.429 258 A N 0.825 123.113 122.820 -0.888 0.000 1.940 258 A HA -0.073 4.240 4.320 -0.012 0.000 0.219 258 A C 1.900 179.206 177.584 -0.463 0.000 1.176 258 A CA 1.257 52.479 52.037 -1.357 0.000 0.631 258 A CB -0.122 18.163 19.000 -1.192 0.000 0.814 258 A HN 0.121 nan 8.150 nan 0.000 0.446 259 M N -0.300 119.071 119.600 -0.382 0.000 2.371 259 M HA 0.150 4.622 4.480 -0.012 0.000 0.246 259 M C -0.415 175.734 176.300 -0.251 0.000 1.103 259 M CA 0.590 55.751 55.300 -0.233 0.000 1.010 259 M CB -0.388 32.062 32.600 -0.250 0.000 1.457 259 M HN 0.126 nan 8.290 nan 0.000 0.486 260 T N 2.350 116.697 114.554 -0.345 0.000 2.833 260 T HA 0.422 4.764 4.350 -0.012 0.000 0.297 260 T C -2.533 172.082 174.700 -0.141 0.000 1.015 260 T CA -1.252 60.631 62.100 -0.362 0.000 0.963 260 T CB 1.961 70.335 68.868 -0.824 0.000 0.955 260 T HN -0.055 nan 8.240 nan 0.000 0.449 261 P HA -0.013 nan 4.420 nan 0.000 0.266 261 P C 0.231 177.598 177.300 0.112 0.000 1.193 261 P CA -0.290 62.880 63.100 0.116 0.000 0.770 261 P CB 0.694 32.474 31.700 0.134 0.000 0.836 262 W N 3.142 124.458 121.300 0.026 0.000 2.325 262 W HA -0.253 4.401 4.660 -0.011 0.000 0.299 262 W C 1.893 178.366 176.519 -0.077 0.000 1.215 262 W CA 2.680 60.011 57.345 -0.025 0.000 1.244 262 W CB -1.121 28.300 29.460 -0.066 0.000 1.140 262 W HN 0.402 nan 8.180 nan 0.000 0.523 263 T N -1.850 112.738 114.554 0.058 0.000 3.025 263 T HA -0.153 4.190 4.350 -0.012 0.000 0.270 263 T C 0.997 175.583 174.700 -0.190 0.000 1.126 263 T CA 1.663 63.727 62.100 -0.061 0.000 1.105 263 T CB -0.279 68.652 68.868 0.105 0.000 0.884 263 T HN 0.296 nan 8.240 nan 0.000 0.522 264 E N 0.940 121.041 120.200 -0.164 0.000 2.538 264 E HA 0.227 4.570 4.350 -0.012 0.000 0.207 264 E C 0.501 177.036 176.600 -0.108 0.000 1.002 264 E CA -0.245 56.082 56.400 -0.121 0.000 0.952 264 E CB 0.860 30.523 29.700 -0.062 0.000 1.031 264 E HN 0.659 nan 8.360 nan 0.000 0.476 265 S N 0.000 115.587 115.700 -0.189 0.000 2.498 265 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 265 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 265 S CB 0.000 63.213 63.200 0.022 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517