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 1xm8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIELVPCLK DNYAYILHDE DTGTVGVVDP SEAEPIIDSL KRSGRNLTYI DATA SEQUENCE LNTHHHYDHT GGNLELKDRY GAKVIGSAMD KDRIPGIDMA LKDGDKWMFA DATA SEQUENCE GHEVHVMDTP GHTKGHISLY FPGSRAIFTG DTMFSLSCGK LFEGTPKQML DATA SEQUENCE ASLQKITSLP DDTSIYCGHE YTLSNSKFAL SLEPNNEVLQ SYAAHVAELR DATA SEQUENCE SKKLPTIPTT VKMEKACNPF LRSSNTDIRR ALRIPEAADE AEALGIIRKA DATA SEQUENCE KDDF 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 Q N 4.144 123.964 119.800 0.034 0.000 2.256 2 Q HA 0.630 4.971 4.340 0.001 0.000 0.254 2 Q C -1.098 174.942 176.000 0.066 0.000 0.916 2 Q CA -0.179 55.649 55.803 0.042 0.000 0.932 2 Q CB 1.911 30.660 28.738 0.019 0.000 1.207 2 Q HN 0.589 nan 8.270 nan 0.000 0.426 3 I N 2.272 122.839 120.570 -0.007 0.000 2.354 3 I HA 0.196 4.366 4.170 0.001 0.000 0.286 3 I C -0.204 175.940 176.117 0.044 0.000 1.007 3 I CA -0.320 60.934 61.300 -0.076 0.000 1.167 3 I CB 1.222 39.010 38.000 -0.355 0.000 1.320 3 I HN 0.559 nan 8.210 nan 0.000 0.458 4 E N 7.713 127.985 120.200 0.120 0.000 2.109 4 E HA 0.323 4.673 4.350 0.001 0.000 0.278 4 E C -1.051 175.624 176.600 0.126 0.000 0.954 4 E CA -0.771 55.710 56.400 0.136 0.000 0.779 4 E CB 1.567 31.394 29.700 0.211 0.000 1.093 4 E HN 0.572 nan 8.360 nan 0.000 0.401 5 L N 5.222 126.512 121.223 0.112 0.000 2.360 5 L HA 0.265 4.606 4.340 0.001 0.000 0.276 5 L C -1.208 175.613 176.870 -0.081 0.000 1.121 5 L CA -0.449 54.381 54.840 -0.018 0.000 0.845 5 L CB 0.799 42.820 42.059 -0.063 0.000 1.143 5 L HN 0.366 nan 8.230 nan 0.000 0.452 6 V N 6.676 126.500 119.914 -0.150 0.000 2.326 6 V HA 0.354 4.474 4.120 0.001 0.000 0.281 6 V C -2.161 173.938 176.094 0.007 0.000 1.015 6 V CA -1.610 60.652 62.300 -0.064 0.000 0.823 6 V CB 1.201 32.975 31.823 -0.081 0.000 1.009 6 V HN 0.726 nan 8.190 nan 0.000 0.436 7 P HA 0.305 nan 4.420 nan 0.000 0.271 7 P C -0.641 176.641 177.300 -0.030 0.000 1.220 7 P CA -0.053 63.105 63.100 0.098 0.000 0.768 7 P CB 0.497 32.265 31.700 0.114 0.000 0.848 8 C N 3.634 122.870 119.300 -0.107 0.000 2.707 8 C HA 0.542 5.003 4.460 0.001 0.000 0.313 8 C C 0.976 175.883 174.990 -0.139 0.000 1.209 8 C CA -0.494 58.449 59.018 -0.125 0.000 1.635 8 C CB 0.228 27.870 27.740 -0.163 0.000 2.206 8 C HN 0.700 nan 8.230 nan 0.000 0.485 9 L N 0.600 121.763 121.223 -0.101 0.000 6.519 9 L HA -0.345 3.996 4.340 0.001 0.000 0.053 9 L C 1.745 178.576 176.870 -0.065 0.000 1.992 9 L CA 1.418 56.213 54.840 -0.075 0.000 1.661 9 L CB -0.947 41.062 42.059 -0.082 0.000 2.744 9 L HN 0.852 nan 8.230 nan 0.000 1.041 10 K N -0.292 120.077 120.400 -0.052 0.000 2.168 10 K HA -0.043 4.278 4.320 0.001 0.000 0.201 10 K C 0.541 177.097 176.600 -0.075 0.000 1.049 10 K CA 1.589 57.854 56.287 -0.037 0.000 0.974 10 K CB 0.207 32.707 32.500 -0.000 0.000 0.792 10 K HN 0.800 nan 8.250 nan 0.000 0.463 11 D N -1.928 118.407 120.400 -0.108 0.000 2.640 11 D HA 0.051 4.691 4.640 0.001 0.000 0.282 11 D C -0.817 175.229 176.300 -0.424 0.000 1.558 11 D CA -0.474 53.392 54.000 -0.224 0.000 0.820 11 D CB -0.700 40.038 40.800 -0.103 0.000 1.243 11 D HN -0.092 nan 8.370 nan 0.000 0.456 12 N N 0.096 118.550 118.700 -0.410 0.000 2.503 12 N HA 0.331 5.071 4.740 0.001 0.000 0.267 12 N C -1.256 173.891 175.510 -0.605 0.000 1.214 12 N CA 0.119 52.797 53.050 -0.620 0.000 0.959 12 N CB 0.499 38.683 38.487 -0.506 0.000 1.142 12 N HN 0.014 nan 8.380 nan 0.000 0.455 13 Y N 0.459 120.544 120.300 -0.358 0.000 2.341 13 Y HA 0.606 5.156 4.550 0.001 0.000 0.338 13 Y C 0.176 175.747 175.900 -0.548 0.000 0.965 13 Y CA -1.373 56.470 58.100 -0.429 0.000 1.108 13 Y CB 1.069 39.295 38.460 -0.389 0.000 1.180 13 Y HN 0.487 nan 8.280 nan 0.000 0.458 14 A N 3.101 125.697 122.820 -0.373 0.000 2.294 14 A HA 0.826 5.147 4.320 0.001 0.000 0.330 14 A C -1.876 175.330 177.584 -0.631 0.000 1.133 14 A CA -0.554 51.266 52.037 -0.361 0.000 0.836 14 A CB 0.596 19.474 19.000 -0.204 0.000 1.190 14 A HN 0.654 nan 8.150 nan 0.000 0.492 15 Y N 0.211 120.472 120.300 -0.064 0.000 2.338 15 Y HA 0.475 5.025 4.550 0.001 0.000 0.333 15 Y C -0.142 175.627 175.900 -0.219 0.000 0.968 15 Y CA -0.420 57.606 58.100 -0.123 0.000 1.123 15 Y CB 1.596 39.974 38.460 -0.137 0.000 1.165 15 Y HN 0.465 nan 8.280 nan 0.000 0.452 16 I N 5.273 125.804 120.570 -0.065 0.000 2.325 16 I HA 0.270 4.441 4.170 0.001 0.000 0.291 16 I C -0.668 175.275 176.117 -0.290 0.000 1.019 16 I CA -0.366 60.809 61.300 -0.208 0.000 1.302 16 I CB 0.693 38.571 38.000 -0.204 0.000 1.401 16 I HN 0.413 nan 8.210 nan 0.000 0.485 17 L N 6.835 127.845 121.223 -0.354 0.000 2.282 17 L HA 0.456 4.796 4.340 0.001 0.000 0.288 17 L C -0.360 176.430 176.870 -0.133 0.000 1.033 17 L CA -0.611 54.048 54.840 -0.301 0.000 0.807 17 L CB 0.707 42.427 42.059 -0.564 0.000 1.209 17 L HN 0.523 nan 8.230 nan 0.000 0.423 18 H N 1.669 120.788 119.070 0.081 0.000 2.638 18 H HA 0.186 4.743 4.556 0.001 0.000 0.317 18 H C -1.129 174.291 175.328 0.154 0.000 1.006 18 H CA -0.806 55.318 56.048 0.127 0.000 1.222 18 H CB 2.359 32.146 29.762 0.042 0.000 1.419 18 H HN 0.551 nan 8.280 nan 0.000 0.489 19 D N 2.130 122.703 120.400 0.288 0.000 2.351 19 D HA 0.018 4.659 4.640 0.001 0.000 0.251 19 D C 0.744 177.095 176.300 0.084 0.000 1.137 19 D CA -0.019 54.070 54.000 0.148 0.000 0.879 19 D CB 1.223 42.023 40.800 0.000 0.000 1.181 19 D HN 0.486 nan 8.370 nan 0.000 0.448 20 E N 1.720 121.950 120.200 0.050 0.000 2.112 20 E HA -0.045 4.306 4.350 0.001 0.000 0.190 20 E C 0.982 177.602 176.600 0.033 0.000 0.979 20 E CA 0.801 57.223 56.400 0.036 0.000 0.814 20 E CB 0.118 29.829 29.700 0.019 0.000 0.762 20 E HN 0.508 nan 8.360 nan 0.000 0.460 21 D N -0.602 119.826 120.400 0.046 0.000 2.117 21 D HA -0.109 4.532 4.640 0.001 0.000 0.198 21 D C 1.833 178.145 176.300 0.019 0.000 0.982 21 D CA 1.980 56.004 54.000 0.041 0.000 0.828 21 D CB -0.131 40.710 40.800 0.070 0.000 0.967 21 D HN 0.340 nan 8.370 nan 0.000 0.464 22 T N -4.876 109.683 114.554 0.008 0.000 2.985 22 T HA 0.367 4.717 4.350 0.001 0.000 0.254 22 T C 1.703 176.392 174.700 -0.019 0.000 1.021 22 T CA 0.503 62.592 62.100 -0.018 0.000 0.957 22 T CB 0.749 69.586 68.868 -0.051 0.000 1.047 22 T HN 0.167 nan 8.240 nan 0.000 0.511 23 G N 1.641 110.442 108.800 0.002 0.000 2.168 23 G HA2 -0.274 3.686 3.960 0.001 0.000 0.263 23 G HA3 -0.274 3.686 3.960 0.001 0.000 0.263 23 G C 0.217 175.109 174.900 -0.013 0.000 0.977 23 G CA 0.344 45.454 45.100 0.017 0.000 0.659 23 G HN 0.726 nan 8.290 nan 0.000 0.533 24 T N 0.427 114.936 114.554 -0.075 0.000 2.934 24 T HA 0.404 4.754 4.350 0.001 0.000 0.306 24 T C 0.426 175.117 174.700 -0.014 0.000 1.042 24 T CA 0.560 62.574 62.100 -0.144 0.000 1.145 24 T CB 1.927 70.583 68.868 -0.354 0.000 0.982 24 T HN 0.601 nan 8.240 nan 0.000 0.544 25 V N 2.488 122.416 119.914 0.023 0.000 2.588 25 V HA 0.774 4.894 4.120 0.001 0.000 0.304 25 V C 0.564 176.785 176.094 0.212 0.000 1.042 25 V CA -0.844 61.507 62.300 0.086 0.000 0.877 25 V CB 2.083 33.846 31.823 -0.099 0.000 0.996 25 V HN 1.042 nan 8.190 nan 0.000 0.425 26 G N 1.701 110.684 108.800 0.306 0.000 2.498 26 G HA2 0.679 4.640 3.960 0.001 0.000 0.312 26 G HA3 0.679 4.640 3.960 0.001 0.000 0.312 26 G C -1.628 173.245 174.900 -0.046 0.000 1.230 26 G CA -0.782 44.463 45.100 0.241 0.000 0.968 26 G HN 0.713 nan 8.290 nan 0.000 0.481 27 V N 1.093 120.975 119.914 -0.052 0.000 2.531 27 V HA 0.594 4.715 4.120 0.001 0.000 0.301 27 V C -0.746 175.279 176.094 -0.116 0.000 1.034 27 V CA -0.605 61.626 62.300 -0.115 0.000 0.865 27 V CB 1.801 33.563 31.823 -0.102 0.000 0.995 27 V HN 0.564 nan 8.190 nan 0.000 0.424 28 V N 6.215 126.038 119.914 -0.151 0.000 2.407 28 V HA 0.452 4.572 4.120 0.001 0.000 0.278 28 V C -0.047 176.040 176.094 -0.013 0.000 1.037 28 V CA -0.362 61.870 62.300 -0.114 0.000 0.900 28 V CB 1.063 32.748 31.823 -0.229 0.000 0.983 28 V HN 1.058 nan 8.190 nan 0.000 0.459 29 D N 4.079 124.481 120.400 0.003 0.000 2.746 29 D HA -0.108 4.533 4.640 0.001 0.000 0.241 29 D C -2.170 174.080 176.300 -0.084 0.000 1.140 29 D CA 0.332 54.342 54.000 0.017 0.000 0.707 29 D CB -0.574 40.328 40.800 0.170 0.000 1.034 29 D HN 0.512 nan 8.370 nan 0.000 0.423 30 P HA 0.073 nan 4.420 nan 0.000 0.266 30 P C 0.810 178.015 177.300 -0.157 0.000 1.419 30 P CA -0.084 62.948 63.100 -0.114 0.000 1.112 30 P CB 0.901 32.557 31.700 -0.074 0.000 1.438 31 S N 2.619 118.190 115.700 -0.216 0.000 2.383 31 S HA -0.173 4.298 4.470 0.001 0.000 0.229 31 S C 0.772 175.215 174.600 -0.262 0.000 1.030 31 S CA 1.272 59.303 58.200 -0.282 0.000 1.002 31 S CB -0.355 62.666 63.200 -0.298 0.000 0.829 31 S HN 0.640 nan 8.310 nan 0.000 0.467 32 E N -1.092 119.002 120.200 -0.177 0.000 2.356 32 E HA 0.740 5.090 4.350 0.001 0.000 0.275 32 E C 0.150 176.706 176.600 -0.073 0.000 0.904 32 E CA -0.419 55.906 56.400 -0.125 0.000 0.757 32 E CB 1.559 31.199 29.700 -0.100 0.000 1.232 32 E HN -0.015 nan 8.360 nan 0.000 0.442 33 A N 1.771 124.568 122.820 -0.039 0.000 1.930 33 A HA -0.195 4.125 4.320 0.001 0.000 0.217 33 A C 1.656 179.247 177.584 0.011 0.000 1.175 33 A CA 1.672 53.710 52.037 0.001 0.000 0.627 33 A CB -0.654 18.359 19.000 0.022 0.000 0.815 33 A HN 0.689 nan 8.150 nan 0.000 0.443 34 E N 0.275 120.474 120.200 -0.001 0.000 2.049 34 E HA -0.159 4.192 4.350 0.001 0.000 0.198 34 E C -0.590 176.014 176.600 0.008 0.000 1.007 34 E CA 1.994 58.398 56.400 0.007 0.000 0.809 34 E CB -1.466 28.233 29.700 -0.001 0.000 0.749 34 E HN 0.516 nan 8.360 nan 0.000 0.450 35 P HA -0.072 nan 4.420 nan 0.000 0.221 35 P C 0.852 178.148 177.300 -0.006 0.000 1.150 35 P CA 0.878 63.971 63.100 -0.010 0.000 0.800 35 P CB 0.089 31.772 31.700 -0.028 0.000 0.787 36 I N -0.841 119.724 120.570 -0.009 0.000 2.233 36 I HA -0.131 4.040 4.170 0.001 0.000 0.243 36 I C 2.400 178.531 176.117 0.024 0.000 1.093 36 I CA 0.908 62.201 61.300 -0.013 0.000 1.380 36 I CB -1.510 36.473 38.000 -0.028 0.000 1.067 36 I HN -0.063 nan 8.210 nan 0.000 0.413 37 I N 1.200 121.816 120.570 0.077 0.000 2.208 37 I HA -0.327 3.844 4.170 0.001 0.000 0.245 37 I C 2.188 178.359 176.117 0.090 0.000 1.097 37 I CA 1.482 62.866 61.300 0.140 0.000 1.363 37 I CB -0.490 37.591 38.000 0.135 0.000 1.051 37 I HN 0.193 nan 8.210 nan 0.000 0.413 38 D N 0.153 120.584 120.400 0.053 0.000 2.104 38 D HA -0.214 4.426 4.640 0.001 0.000 0.194 38 D C 2.299 178.623 176.300 0.040 0.000 0.994 38 D CA 1.806 55.830 54.000 0.040 0.000 0.830 38 D CB -0.454 40.361 40.800 0.025 0.000 0.959 38 D HN 0.236 nan 8.370 nan 0.000 0.452 39 S N -0.342 115.379 115.700 0.034 0.000 2.368 39 S HA -0.082 4.389 4.470 0.001 0.000 0.225 39 S C 2.106 176.737 174.600 0.053 0.000 1.030 39 S CA 0.619 58.844 58.200 0.042 0.000 0.999 39 S CB -0.276 62.950 63.200 0.042 0.000 0.844 39 S HN 0.190 nan 8.310 nan 0.000 0.459 40 L N 0.939 122.185 121.223 0.038 0.000 2.093 40 L HA -0.032 4.308 4.340 0.001 0.000 0.208 40 L C 2.708 179.616 176.870 0.064 0.000 1.085 40 L CA 1.085 55.944 54.840 0.031 0.000 0.755 40 L CB -0.454 41.581 42.059 -0.039 0.000 0.904 40 L HN 0.229 nan 8.230 nan 0.000 0.435 41 K N -0.149 120.298 120.400 0.077 0.000 2.209 41 K HA -0.148 4.172 4.320 0.001 0.000 0.204 41 K C 2.186 178.814 176.600 0.048 0.000 1.048 41 K CA 0.891 57.220 56.287 0.069 0.000 0.940 41 K CB -0.152 32.385 32.500 0.062 0.000 0.729 41 K HN 0.245 nan 8.250 nan 0.000 0.451 42 R N 0.468 120.993 120.500 0.042 0.000 2.140 42 R HA 0.074 4.414 4.340 0.001 0.000 0.213 42 R C 2.002 178.318 176.300 0.027 0.000 1.059 42 R CA 0.541 56.659 56.100 0.030 0.000 1.000 42 R CB 0.145 30.460 30.300 0.025 0.000 0.910 42 R HN 0.011 nan 8.270 nan 0.000 0.455 43 S N -0.328 115.397 115.700 0.041 0.000 2.423 43 S HA -0.036 4.434 4.470 0.001 0.000 0.231 43 S C 1.070 175.692 174.600 0.036 0.000 1.014 43 S CA 0.940 59.165 58.200 0.042 0.000 0.965 43 S CB -0.108 63.148 63.200 0.093 0.000 0.785 43 S HN 0.659 nan 8.310 nan 0.000 0.495 44 G N 1.996 110.820 108.800 0.040 0.000 2.323 44 G HA2 -0.288 3.673 3.960 0.001 0.000 0.292 44 G HA3 -0.288 3.673 3.960 0.001 0.000 0.292 44 G C -0.051 174.874 174.900 0.042 0.000 1.040 44 G CA 0.293 45.417 45.100 0.040 0.000 0.942 44 G HN 0.460 nan 8.290 nan 0.000 0.506 45 R N -0.865 119.662 120.500 0.046 0.000 2.832 45 R HA 0.577 4.918 4.340 0.001 0.000 0.271 45 R C 0.177 176.480 176.300 0.005 0.000 0.996 45 R CA -0.811 55.306 56.100 0.028 0.000 0.977 45 R CB 1.188 31.514 30.300 0.043 0.000 1.168 45 R HN 0.328 nan 8.270 nan 0.000 0.482 46 N N -0.028 118.660 118.700 -0.021 0.000 2.483 46 N HA 0.354 5.095 4.740 0.001 0.000 0.285 46 N C -1.430 173.923 175.510 -0.260 0.000 1.210 46 N CA -0.786 52.228 53.050 -0.061 0.000 0.931 46 N CB 1.158 39.706 38.487 0.102 0.000 1.220 46 N HN 0.100 nan 8.380 nan 0.000 0.542 47 L N 0.890 121.787 121.223 -0.543 0.000 2.275 47 L HA 0.342 4.683 4.340 0.001 0.000 0.288 47 L C 0.653 177.395 176.870 -0.213 0.000 1.046 47 L CA 0.406 54.979 54.840 -0.445 0.000 0.805 47 L CB 1.151 42.772 42.059 -0.730 0.000 1.193 47 L HN 0.647 nan 8.230 nan 0.000 0.426 48 T N 3.745 118.177 114.554 -0.203 0.000 2.953 48 T HA 0.164 4.515 4.350 0.001 0.000 0.247 48 T C -0.534 173.930 174.700 -0.393 0.000 1.029 48 T CA 1.051 62.927 62.100 -0.373 0.000 1.144 48 T CB -0.043 68.466 68.868 -0.598 0.000 0.870 48 T HN 0.335 nan 8.240 nan 0.000 0.446 49 Y N -0.250 120.127 120.300 0.127 0.000 2.477 49 Y HA 0.625 5.175 4.550 0.001 0.000 0.347 49 Y C -0.606 175.325 175.900 0.052 0.000 0.981 49 Y CA -2.014 56.177 58.100 0.152 0.000 1.033 49 Y CB 1.201 39.867 38.460 0.343 0.000 1.245 49 Y HN -0.024 nan 8.280 nan 0.000 0.455 50 I N 4.382 125.063 120.570 0.185 0.000 2.378 50 I HA 0.453 4.624 4.170 0.001 0.000 0.291 50 I C -1.234 174.872 176.117 -0.018 0.000 0.992 50 I CA -0.635 60.697 61.300 0.053 0.000 1.154 50 I CB 1.240 39.260 38.000 0.033 0.000 1.315 50 I HN 0.312 nan 8.210 nan 0.000 0.448 51 L N 6.419 127.598 121.223 -0.073 0.000 2.362 51 L HA 0.480 4.820 4.340 0.001 0.000 0.275 51 L C -0.785 176.031 176.870 -0.089 0.000 0.998 51 L CA -0.321 54.433 54.840 -0.144 0.000 0.820 51 L CB 1.634 43.571 42.059 -0.204 0.000 1.270 51 L HN 0.484 nan 8.230 nan 0.000 0.415 52 N N -0.541 118.110 118.700 -0.082 0.000 2.354 52 N HA 0.409 5.149 4.740 0.001 0.000 0.287 52 N C 0.728 176.211 175.510 -0.045 0.000 1.016 52 N CA -0.439 52.585 53.050 -0.042 0.000 0.871 52 N CB 1.928 40.391 38.487 -0.041 0.000 1.299 52 N HN 0.744 nan 8.380 nan 0.000 0.482 53 T N -2.045 112.499 114.554 -0.016 0.000 2.904 53 T HA -0.101 4.250 4.350 0.001 0.000 0.267 53 T C 0.579 175.108 174.700 -0.285 0.000 1.059 53 T CA 1.144 63.183 62.100 -0.101 0.000 1.137 53 T CB -0.384 68.472 68.868 -0.021 0.000 0.879 53 T HN 0.735 nan 8.240 nan 0.000 0.467 54 H N -0.783 118.040 119.070 -0.411 0.000 2.902 54 H HA 0.258 4.814 4.556 0.001 0.000 0.297 54 H C 0.517 175.757 175.328 -0.146 0.000 1.406 54 H CA -0.146 55.698 56.048 -0.339 0.000 1.134 54 H CB -0.011 29.436 29.762 -0.525 0.000 1.833 54 H HN 0.239 nan 8.280 nan 0.000 0.527 55 H N -0.208 118.746 119.070 -0.193 0.000 2.551 55 H HA 0.138 4.694 4.556 0.001 0.000 0.266 55 H C -0.429 174.880 175.328 -0.032 0.000 0.964 55 H CA -0.048 55.937 56.048 -0.106 0.000 1.180 55 H CB -0.294 29.445 29.762 -0.037 0.000 1.408 55 H HN 0.550 nan 8.280 nan 0.000 0.563 56 H N 0.112 118.783 119.070 -0.666 0.000 2.948 56 H HA -0.135 4.421 4.556 0.001 0.000 0.351 56 H C 0.730 176.020 175.328 -0.063 0.000 1.079 56 H CA 0.192 55.995 56.048 -0.409 0.000 1.407 56 H CB 0.820 30.486 29.762 -0.159 0.000 1.373 56 H HN 0.165 nan 8.280 nan 0.000 0.605 57 Y N 2.440 122.775 120.300 0.057 0.000 2.256 57 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 57 Y C 2.087 178.002 175.900 0.026 0.000 1.155 57 Y CA 1.886 60.007 58.100 0.035 0.000 1.203 57 Y CB -0.176 38.295 38.460 0.019 0.000 0.980 57 Y HN 0.760 nan 8.280 nan 0.000 0.530 58 D N -2.228 118.178 120.400 0.010 0.000 2.378 58 D HA -0.170 4.471 4.640 0.001 0.000 0.227 58 D C 1.026 177.099 176.300 -0.379 0.000 1.012 58 D CA 1.174 55.078 54.000 -0.160 0.000 0.905 58 D CB -0.650 40.150 40.800 -0.000 0.000 0.895 58 D HN 0.564 nan 8.370 nan 0.000 0.532 59 H N -0.442 118.526 119.070 -0.170 0.000 3.046 59 H HA 0.106 4.662 4.556 0.001 0.000 0.262 59 H C 0.978 176.202 175.328 -0.173 0.000 1.044 59 H CA 1.075 57.011 56.048 -0.187 0.000 1.209 59 H CB 1.138 30.721 29.762 -0.298 0.000 1.507 59 H HN 0.305 nan 8.280 nan 0.000 0.507 60 T N -3.077 111.426 114.554 -0.084 0.000 3.058 60 T HA 0.157 4.507 4.350 0.001 0.000 0.278 60 T C 1.948 176.581 174.700 -0.112 0.000 0.974 60 T CA 0.402 62.467 62.100 -0.059 0.000 0.893 60 T CB 0.291 69.169 68.868 0.016 0.000 1.138 60 T HN 0.166 nan 8.240 nan 0.000 0.529 61 G N 1.672 110.283 108.800 -0.315 0.000 2.432 61 G HA2 0.109 4.070 3.960 0.001 0.000 0.219 61 G HA3 0.109 4.070 3.960 0.001 0.000 0.219 61 G C 1.440 176.233 174.900 -0.178 0.000 1.135 61 G CA 0.550 45.370 45.100 -0.467 0.000 0.767 61 G HN 0.623 nan 8.290 nan 0.000 0.550 62 G N 0.153 108.867 108.800 -0.143 0.000 2.813 62 G HA2 -0.042 3.918 3.960 0.001 0.000 0.209 62 G HA3 -0.042 3.918 3.960 0.001 0.000 0.209 62 G C 1.509 176.399 174.900 -0.016 0.000 1.150 62 G CA 0.480 45.541 45.100 -0.065 0.000 0.785 62 G HN 0.330 nan 8.290 nan 0.000 0.535 63 N N 0.827 119.520 118.700 -0.012 0.000 2.025 63 N HA -0.075 4.666 4.740 0.001 0.000 0.194 63 N C 2.175 177.704 175.510 0.033 0.000 1.044 63 N CA 0.918 53.976 53.050 0.013 0.000 0.851 63 N CB -0.334 38.163 38.487 0.017 0.000 1.036 63 N HN 0.263 nan 8.380 nan 0.000 0.422 64 L N 0.536 121.780 121.223 0.036 0.000 2.093 64 L HA -0.110 4.230 4.340 0.001 0.000 0.208 64 L C 2.344 179.235 176.870 0.035 0.000 1.085 64 L CA 1.066 55.929 54.840 0.038 0.000 0.755 64 L CB -0.416 41.669 42.059 0.042 0.000 0.904 64 L HN 0.333 nan 8.230 nan 0.000 0.435 65 E N 0.724 120.943 120.200 0.032 0.000 2.051 65 E HA -0.220 4.130 4.350 0.001 0.000 0.192 65 E C 2.360 178.984 176.600 0.041 0.000 0.991 65 E CA 1.102 57.517 56.400 0.025 0.000 0.799 65 E CB -0.009 29.703 29.700 0.020 0.000 0.748 65 E HN 0.424 nan 8.360 nan 0.000 0.449 66 L N 0.696 121.966 121.223 0.078 0.000 2.093 66 L HA -0.144 4.196 4.340 0.001 0.000 0.208 66 L C 2.802 179.782 176.870 0.183 0.000 1.085 66 L CA 1.252 56.197 54.840 0.174 0.000 0.755 66 L CB -0.398 41.751 42.059 0.150 0.000 0.904 66 L HN 0.136 nan 8.230 nan 0.000 0.435 67 K N 0.354 120.817 120.400 0.104 0.000 2.057 67 K HA -0.259 4.061 4.320 0.001 0.000 0.207 67 K C 1.749 178.389 176.600 0.066 0.000 1.049 67 K CA 2.104 58.445 56.287 0.089 0.000 0.931 67 K CB -0.031 32.507 32.500 0.063 0.000 0.714 67 K HN 0.198 nan 8.250 nan 0.000 0.440 68 D N 0.134 120.554 120.400 0.035 0.000 2.097 68 D HA -0.159 4.482 4.640 0.001 0.000 0.197 68 D C 2.118 178.390 176.300 -0.045 0.000 0.984 68 D CA 1.122 55.122 54.000 0.000 0.000 0.826 68 D CB 0.032 40.827 40.800 -0.008 0.000 0.973 68 D HN 0.147 nan 8.370 nan 0.000 0.460 69 R N -1.469 118.971 120.500 -0.099 0.000 2.081 69 R HA -0.162 4.178 4.340 0.001 0.000 0.235 69 R C 1.273 177.334 176.300 -0.399 0.000 1.131 69 R CA 1.389 57.307 56.100 -0.303 0.000 0.960 69 R CB -0.181 29.823 30.300 -0.495 0.000 0.856 69 R HN 0.331 nan 8.270 nan 0.000 0.436 70 Y N -1.360 118.935 120.300 -0.007 0.000 2.444 70 Y HA 0.320 4.870 4.550 0.001 0.000 0.249 70 Y C 1.164 177.053 175.900 -0.017 0.000 1.134 70 Y CA 0.281 58.373 58.100 -0.014 0.000 1.261 70 Y CB 1.006 39.456 38.460 -0.017 0.000 1.143 70 Y HN 0.303 nan 8.280 nan 0.000 0.523 71 G N 1.201 110.066 108.800 0.109 0.000 2.305 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.287 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.287 71 G C 0.348 175.291 174.900 0.072 0.000 1.036 71 G CA 0.167 45.309 45.100 0.071 0.000 0.887 71 G HN 0.612 nan 8.290 nan 0.000 0.505 72 A N -0.500 122.380 122.820 0.100 0.000 2.332 72 A HA 0.689 5.009 4.320 0.001 0.000 0.258 72 A C 0.585 178.222 177.584 0.088 0.000 1.087 72 A CA -0.082 51.993 52.037 0.064 0.000 0.802 72 A CB 0.620 19.666 19.000 0.076 0.000 1.042 72 A HN 0.240 nan 8.150 nan 0.000 0.489 73 K N 1.104 121.585 120.400 0.136 0.000 2.206 73 K HA 0.439 4.759 4.320 0.001 0.000 0.264 73 K C -1.056 175.659 176.600 0.192 0.000 0.967 73 K CA -0.496 55.904 56.287 0.189 0.000 0.844 73 K CB 1.736 34.417 32.500 0.301 0.000 1.099 73 K HN 0.371 nan 8.250 nan 0.000 0.441 74 V N 4.976 124.949 119.914 0.098 0.000 2.432 74 V HA 0.237 4.357 4.120 0.001 0.000 0.271 74 V C 0.223 176.295 176.094 -0.037 0.000 1.046 74 V CA -0.636 61.683 62.300 0.032 0.000 0.945 74 V CB 0.761 32.596 31.823 0.020 0.000 0.992 74 V HN 0.473 nan 8.190 nan 0.000 0.471 75 I N 4.852 125.340 120.570 -0.137 0.000 2.355 75 I HA 0.791 4.962 4.170 0.001 0.000 0.288 75 I C 0.578 176.550 176.117 -0.241 0.000 0.999 75 I CA 0.028 61.144 61.300 -0.306 0.000 1.163 75 I CB 0.806 38.372 38.000 -0.723 0.000 1.316 75 I HN 0.718 nan 8.210 nan 0.000 0.454 76 G N 3.301 111.992 108.800 -0.181 0.000 2.749 76 G HA2 0.405 4.365 3.960 0.001 0.000 0.300 76 G HA3 0.405 4.365 3.960 0.001 0.000 0.300 76 G C -1.272 173.573 174.900 -0.092 0.000 1.352 76 G CA -0.517 44.510 45.100 -0.120 0.000 0.789 76 G HN 0.434 nan 8.290 nan 0.000 0.509 77 S N -0.622 115.046 115.700 -0.053 0.000 2.531 77 S HA 0.433 4.904 4.470 0.001 0.000 0.279 77 S C 1.606 176.193 174.600 -0.023 0.000 1.305 77 S CA 0.477 58.659 58.200 -0.029 0.000 1.058 77 S CB 0.941 64.138 63.200 -0.004 0.000 0.899 77 S HN 1.424 nan 8.310 nan 0.000 0.493 78 A N 5.789 128.598 122.820 -0.018 0.000 2.121 78 A HA 0.013 4.333 4.320 0.001 0.000 0.218 78 A C 1.970 179.550 177.584 -0.007 0.000 1.154 78 A CA 0.934 52.964 52.037 -0.011 0.000 0.679 78 A CB -0.413 18.582 19.000 -0.007 0.000 0.795 78 A HN 0.905 nan 8.150 nan 0.000 0.458 79 M N -0.899 118.700 119.600 -0.002 0.000 2.562 79 M HA -0.020 4.460 4.480 0.001 0.000 0.257 79 M C 0.129 176.423 176.300 -0.009 0.000 1.099 79 M CA 0.923 56.222 55.300 -0.001 0.000 1.099 79 M CB 0.037 32.642 32.600 0.008 0.000 1.427 79 M HN 0.124 nan 8.290 nan 0.000 0.489 80 D N -0.286 120.107 120.400 -0.011 0.000 2.720 80 D HA 0.142 4.782 4.640 0.001 0.000 0.285 80 D C 0.971 177.260 176.300 -0.018 0.000 1.359 80 D CA 0.060 54.047 54.000 -0.021 0.000 0.818 80 D CB 0.345 41.143 40.800 -0.004 0.000 1.108 80 D HN 0.121 nan 8.370 nan 0.000 0.474 81 K N -0.001 120.390 120.400 -0.016 0.000 2.152 81 K HA -0.129 4.191 4.320 0.001 0.000 0.206 81 K C 0.641 177.236 176.600 -0.009 0.000 1.048 81 K CA 1.014 57.295 56.287 -0.011 0.000 0.933 81 K CB 0.292 32.787 32.500 -0.008 0.000 0.721 81 K HN 0.051 nan 8.250 nan 0.000 0.447 82 D N -0.258 120.132 120.400 -0.017 0.000 2.347 82 D HA -0.018 4.622 4.640 0.001 0.000 0.213 82 D C 1.287 177.578 176.300 -0.015 0.000 0.985 82 D CA 0.696 54.687 54.000 -0.015 0.000 0.879 82 D CB 0.252 41.038 40.800 -0.023 0.000 0.919 82 D HN 0.146 nan 8.370 nan 0.000 0.526 83 R N -0.206 120.282 120.500 -0.020 0.000 2.404 83 R HA 0.206 4.546 4.340 0.001 0.000 0.237 83 R C -0.013 176.322 176.300 0.058 0.000 0.907 83 R CA -0.195 55.902 56.100 -0.004 0.000 1.063 83 R CB 1.395 31.629 30.300 -0.111 0.000 1.134 83 R HN 0.018 nan 8.270 nan 0.000 0.529 84 I N 3.530 124.122 120.570 0.037 0.000 2.297 84 I HA 0.268 4.438 4.170 0.001 0.000 0.291 84 I C -2.362 173.776 176.117 0.034 0.000 1.033 84 I CA -3.416 57.907 61.300 0.039 0.000 1.253 84 I CB 0.766 38.772 38.000 0.011 0.000 1.396 84 I HN -0.322 nan 8.210 nan 0.000 0.476 85 P HA 0.186 nan 4.420 nan 0.000 0.267 85 P C 0.940 178.260 177.300 0.033 0.000 1.209 85 P CA 0.450 63.577 63.100 0.045 0.000 0.763 85 P CB 0.639 32.375 31.700 0.061 0.000 0.816 86 G N 3.323 112.141 108.800 0.030 0.000 2.162 86 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 86 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 86 G C 0.303 175.218 174.900 0.025 0.000 0.976 86 G CA -0.244 44.873 45.100 0.029 0.000 0.655 86 G HN 0.637 nan 8.290 nan 0.000 0.533 87 I N 0.741 121.321 120.570 0.016 0.000 2.821 87 I HA 0.060 4.230 4.170 0.001 0.000 0.294 87 I C 0.822 176.947 176.117 0.013 0.000 1.210 87 I CA 0.719 62.022 61.300 0.006 0.000 1.430 87 I CB 0.377 38.373 38.000 -0.006 0.000 1.356 87 I HN 0.190 nan 8.210 nan 0.000 0.563 88 D N 7.064 127.474 120.400 0.017 0.000 2.431 88 D HA 0.171 4.811 4.640 0.001 0.000 0.227 88 D C 0.131 176.447 176.300 0.028 0.000 1.030 88 D CA 0.708 54.728 54.000 0.035 0.000 0.897 88 D CB 0.590 41.429 40.800 0.066 0.000 1.058 88 D HN 0.421 nan 8.370 nan 0.000 0.500 89 M N 1.051 120.649 119.600 -0.004 0.000 2.213 89 M HA 0.465 4.946 4.480 0.001 0.000 0.286 89 M C -1.629 174.631 176.300 -0.066 0.000 1.008 89 M CA -0.507 54.780 55.300 -0.021 0.000 0.937 89 M CB 2.601 35.193 32.600 -0.012 0.000 1.600 89 M HN -0.221 nan 8.290 nan 0.000 0.450 90 A N 5.900 128.698 122.820 -0.037 0.000 2.271 90 A HA 0.811 5.131 4.320 0.001 0.000 0.317 90 A C -1.026 176.535 177.584 -0.038 0.000 1.245 90 A CA -0.564 51.448 52.037 -0.041 0.000 0.857 90 A CB 0.725 19.714 19.000 -0.018 0.000 1.175 90 A HN 0.865 nan 8.150 nan 0.000 0.512 91 L N 2.403 123.592 121.223 -0.057 0.000 2.334 91 L HA 0.503 4.843 4.340 0.001 0.000 0.276 91 L C 0.101 176.962 176.870 -0.016 0.000 1.014 91 L CA -0.637 54.178 54.840 -0.042 0.000 0.815 91 L CB 2.044 44.052 42.059 -0.085 0.000 1.268 91 L HN 0.711 nan 8.230 nan 0.000 0.428 92 K N 0.590 120.991 120.400 0.002 0.000 2.123 92 K HA 0.253 4.574 4.320 0.001 0.000 0.248 92 K C -0.905 175.703 176.600 0.014 0.000 0.969 92 K CA -0.992 55.299 56.287 0.007 0.000 0.882 92 K CB 1.355 33.860 32.500 0.008 0.000 1.080 92 K HN 0.432 nan 8.250 nan 0.000 0.441 93 D N 0.201 120.610 120.400 0.015 0.000 2.586 93 D HA 0.019 4.659 4.640 0.001 0.000 0.234 93 D C 0.979 177.287 176.300 0.013 0.000 1.132 93 D CA 2.180 56.191 54.000 0.019 0.000 0.860 93 D CB 0.204 41.013 40.800 0.014 0.000 1.159 93 D HN 0.682 nan 8.370 nan 0.000 0.490 94 G N 3.098 111.908 108.800 0.017 0.000 2.184 94 G HA2 -0.286 3.674 3.960 0.001 0.000 0.264 94 G HA3 -0.286 3.674 3.960 0.001 0.000 0.264 94 G C 0.197 175.088 174.900 -0.015 0.000 0.975 94 G CA 0.224 45.320 45.100 -0.006 0.000 0.642 94 G HN 0.642 nan 8.290 nan 0.000 0.536 95 D N 0.418 120.827 120.400 0.016 0.000 2.423 95 D HA 0.402 5.043 4.640 0.001 0.000 0.238 95 D C 0.651 176.986 176.300 0.058 0.000 1.142 95 D CA 0.448 54.467 54.000 0.032 0.000 0.884 95 D CB 0.774 41.605 40.800 0.052 0.000 1.199 95 D HN 0.459 nan 8.370 nan 0.000 0.438 96 K N 1.159 121.597 120.400 0.065 0.000 2.159 96 K HA 0.417 4.738 4.320 0.001 0.000 0.266 96 K C -1.475 175.233 176.600 0.181 0.000 0.975 96 K CA -0.845 55.514 56.287 0.121 0.000 0.865 96 K CB 1.087 33.618 32.500 0.052 0.000 1.087 96 K HN 0.468 nan 8.250 nan 0.000 0.446 97 W N 5.915 127.197 121.300 -0.029 0.000 2.883 97 W HA 0.356 5.017 4.660 0.001 0.000 0.335 97 W C -1.536 174.937 176.519 -0.077 0.000 1.083 97 W CA -0.839 56.465 57.345 -0.068 0.000 1.233 97 W CB 1.519 30.917 29.460 -0.102 0.000 1.412 97 W HN 0.339 nan 8.180 nan 0.000 0.490 98 M N 6.755 125.790 119.600 -0.942 0.000 2.080 98 M HA 0.234 4.714 4.480 0.001 0.000 0.350 98 M C -1.029 174.543 176.300 -1.213 0.000 1.173 98 M CA -0.707 54.128 55.300 -0.775 0.000 1.052 98 M CB 0.248 32.572 32.600 -0.459 0.000 1.577 98 M HN 0.467 nan 8.290 nan 0.000 0.455 99 F N 3.624 123.065 119.950 -0.848 0.000 2.334 99 F HA 0.518 5.045 4.527 0.001 0.000 0.365 99 F C 0.807 176.572 175.800 -0.058 0.000 1.124 99 F CA -0.351 57.362 58.000 -0.479 0.000 1.166 99 F CB 0.260 39.268 39.000 0.014 0.000 1.355 99 F HN 0.880 nan 8.300 nan 0.000 0.532 100 A N 4.185 126.774 122.820 -0.385 0.000 2.560 100 A HA 0.048 4.369 4.320 0.001 0.000 0.299 100 A C 1.651 179.158 177.584 -0.129 0.000 1.484 100 A CA 1.251 53.147 52.037 -0.235 0.000 0.749 100 A CB -2.081 16.750 19.000 -0.282 0.000 1.072 100 A HN 2.472 nan 8.150 nan 0.000 0.426 101 G N -1.666 107.005 108.800 -0.215 0.000 2.162 101 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 101 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 101 G C -0.025 174.591 174.900 -0.474 0.000 0.976 101 G CA 0.718 45.635 45.100 -0.306 0.000 0.655 101 G HN 1.616 nan 8.290 nan 0.000 0.533 102 H N 0.752 119.794 119.070 -0.047 0.000 2.457 102 H HA 0.385 4.942 4.556 0.001 0.000 0.335 102 H C 0.005 175.284 175.328 -0.082 0.000 1.115 102 H CA -0.592 55.458 56.048 0.002 0.000 1.219 102 H CB 1.158 31.011 29.762 0.152 0.000 1.471 102 H HN 0.416 nan 8.280 nan 0.000 0.491 103 E N 2.175 122.349 120.200 -0.043 0.000 2.316 103 E HA 0.212 4.562 4.350 0.001 0.000 0.275 103 E C -0.492 175.927 176.600 -0.302 0.000 1.029 103 E CA -0.343 55.985 56.400 -0.120 0.000 0.871 103 E CB 1.334 31.004 29.700 -0.050 0.000 1.022 103 E HN 0.195 nan 8.360 nan 0.000 0.418 104 V N 4.021 123.784 119.914 -0.253 0.000 2.448 104 V HA 0.196 4.316 4.120 0.001 0.000 0.295 104 V C -0.502 175.619 176.094 0.045 0.000 1.025 104 V CA -0.707 61.356 62.300 -0.395 0.000 0.859 104 V CB 1.216 32.816 31.823 -0.371 0.000 0.988 104 V HN 0.675 nan 8.190 nan 0.000 0.431 105 H N 2.712 121.741 119.070 -0.068 0.000 2.541 105 H HA 0.499 5.055 4.556 0.001 0.000 0.316 105 H C -0.595 174.790 175.328 0.096 0.000 1.043 105 H CA -0.926 55.157 56.048 0.059 0.000 1.232 105 H CB 1.905 31.760 29.762 0.155 0.000 1.406 105 H HN 0.454 nan 8.280 nan 0.000 0.469 106 V N 5.618 125.643 119.914 0.185 0.000 2.530 106 V HA 0.126 4.246 4.120 0.001 0.000 0.282 106 V C 0.200 176.358 176.094 0.106 0.000 1.048 106 V CA 0.045 62.416 62.300 0.118 0.000 0.997 106 V CB 0.712 32.572 31.823 0.063 0.000 0.987 106 V HN 0.752 nan 8.190 nan 0.000 0.477 107 M N 3.720 123.382 119.600 0.103 0.000 2.142 107 M HA 0.359 4.840 4.480 0.001 0.000 0.299 107 M C -0.701 175.637 176.300 0.063 0.000 0.960 107 M CA -0.596 54.748 55.300 0.073 0.000 0.920 107 M CB 1.696 34.337 32.600 0.069 0.000 1.541 107 M HN 0.584 nan 8.290 nan 0.000 0.429 108 D N 2.843 123.270 120.400 0.044 0.000 2.434 108 D HA 0.112 4.752 4.640 0.001 0.000 0.252 108 D C -0.125 176.192 176.300 0.028 0.000 1.185 108 D CA 0.662 54.687 54.000 0.042 0.000 0.886 108 D CB 0.850 41.666 40.800 0.028 0.000 1.148 108 D HN 0.672 nan 8.370 nan 0.000 0.483 109 T N 2.089 116.664 114.554 0.035 0.000 3.658 109 T HA 0.379 4.730 4.350 0.001 0.000 0.245 109 T C -2.663 171.996 174.700 -0.069 0.000 1.292 109 T CA -1.534 60.543 62.100 -0.037 0.000 1.598 109 T CB 0.993 69.809 68.868 -0.086 0.000 0.861 109 T HN 0.198 nan 8.240 nan 0.000 0.663 110 P HA 0.508 nan 4.420 nan 0.000 0.270 110 P C 0.816 178.083 177.300 -0.055 0.000 1.223 110 P CA 0.666 63.761 63.100 -0.008 0.000 0.785 110 P CB 1.269 32.974 31.700 0.009 0.000 0.923 111 G N 0.803 109.584 108.800 -0.033 0.000 4.278 111 G HA2 -0.193 3.768 3.960 0.001 0.000 0.160 111 G HA3 -0.193 3.768 3.960 0.001 0.000 0.160 111 G C 1.092 175.989 174.900 -0.005 0.000 2.002 111 G CA 0.437 45.509 45.100 -0.048 0.000 1.013 111 G HN 0.592 nan 8.290 nan 0.000 0.315 112 H N 1.944 120.926 119.070 -0.148 0.000 2.293 112 H HA 0.202 4.758 4.556 0.001 0.000 0.300 112 H C 1.542 176.946 175.328 0.126 0.000 1.082 112 H CA 2.947 58.956 56.048 -0.065 0.000 1.308 112 H CB -0.088 29.595 29.762 -0.132 0.000 1.375 112 H HN 0.687 nan 8.280 nan 0.000 0.495 113 T N -2.255 112.375 114.554 0.127 0.000 2.916 113 T HA 0.414 4.764 4.350 0.001 0.000 0.292 113 T C -0.706 174.061 174.700 0.111 0.000 1.055 113 T CA -1.275 60.898 62.100 0.121 0.000 1.009 113 T CB 2.317 71.271 68.868 0.144 0.000 1.118 113 T HN 0.158 nan 8.240 nan 0.000 0.497 114 K N 0.589 121.042 120.400 0.088 0.000 2.285 114 K HA 0.578 4.898 4.320 0.001 0.000 0.286 114 K C 1.108 177.745 176.600 0.062 0.000 1.072 114 K CA 0.752 57.075 56.287 0.060 0.000 0.913 114 K CB -0.157 32.364 32.500 0.035 0.000 1.067 114 K HN 1.185 nan 8.250 nan 0.000 0.479 115 G N 2.736 111.580 108.800 0.074 0.000 2.255 115 G HA2 -0.220 3.740 3.960 0.001 0.000 0.196 115 G HA3 -0.220 3.740 3.960 0.001 0.000 0.196 115 G C -0.350 174.615 174.900 0.108 0.000 0.998 115 G CA -0.197 44.946 45.100 0.070 0.000 0.656 115 G HN 0.755 nan 8.290 nan 0.000 0.490 116 H N 2.033 121.125 119.070 0.037 0.000 3.001 116 H HA 0.426 4.983 4.556 0.001 0.000 0.334 116 H C 0.899 176.233 175.328 0.010 0.000 1.034 116 H CA 1.279 57.340 56.048 0.021 0.000 1.420 116 H CB 0.197 29.924 29.762 -0.059 0.000 1.405 116 H HN 0.705 nan 8.280 nan 0.000 0.593 117 I N 0.942 121.647 120.570 0.225 0.000 2.957 117 I HA 0.526 4.696 4.170 0.001 0.000 0.310 117 I C -0.580 175.696 176.117 0.265 0.000 1.063 117 I CA -0.931 60.484 61.300 0.191 0.000 1.033 117 I CB 2.332 40.378 38.000 0.077 0.000 1.230 117 I HN 0.273 nan 8.210 nan 0.000 0.447 118 S N 3.390 119.205 115.700 0.192 0.000 2.566 118 S HA 0.716 5.187 4.470 0.001 0.000 0.298 118 S C -0.662 174.061 174.600 0.206 0.000 1.083 118 S CA -0.694 57.628 58.200 0.203 0.000 0.978 118 S CB 1.904 65.188 63.200 0.140 0.000 1.073 118 S HN 0.476 nan 8.310 nan 0.000 0.491 119 L N 3.114 124.512 121.223 0.292 0.000 2.345 119 L HA 0.444 4.785 4.340 0.001 0.000 0.274 119 L C -1.436 175.721 176.870 0.480 0.000 0.999 119 L CA -0.711 54.325 54.840 0.327 0.000 0.849 119 L CB 0.823 43.090 42.059 0.347 0.000 1.220 119 L HN 0.630 nan 8.230 nan 0.000 0.422 120 Y N 3.823 124.232 120.300 0.182 0.000 2.328 120 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 120 Y C -1.079 174.851 175.900 0.050 0.000 1.008 120 Y CA -1.309 56.886 58.100 0.158 0.000 1.129 120 Y CB 0.958 39.474 38.460 0.093 0.000 1.185 120 Y HN 0.312 nan 8.280 nan 0.000 0.476 121 F N 9.166 128.913 119.950 -0.338 0.000 2.310 121 F HA 0.331 4.858 4.527 0.001 0.000 0.365 121 F C -1.541 173.838 175.800 -0.702 0.000 1.080 121 F CA -1.939 55.821 58.000 -0.400 0.000 1.187 121 F CB 1.061 40.000 39.000 -0.102 0.000 1.465 121 F HN 0.470 nan 8.300 nan 0.000 0.496 122 P HA -0.142 nan 4.420 nan 0.000 0.217 122 P C 1.800 178.962 177.300 -0.230 0.000 1.150 122 P CA 1.360 63.994 63.100 -0.777 0.000 0.832 122 P CB 0.190 31.507 31.700 -0.639 0.000 0.787 123 G N -0.310 108.411 108.800 -0.131 0.000 2.479 123 G HA2 -0.177 3.783 3.960 0.001 0.000 0.220 123 G HA3 -0.177 3.783 3.960 0.001 0.000 0.220 123 G C 1.421 176.331 174.900 0.017 0.000 1.115 123 G CA 0.686 45.788 45.100 0.003 0.000 0.757 123 G HN 0.289 nan 8.290 nan 0.000 0.560 124 S N -0.492 115.215 115.700 0.011 0.000 2.539 124 S HA 0.226 4.697 4.470 0.001 0.000 0.221 124 S C 0.791 175.404 174.600 0.022 0.000 0.987 124 S CA -0.580 57.624 58.200 0.006 0.000 0.929 124 S CB 0.345 63.530 63.200 -0.025 0.000 0.832 124 S HN 0.473 nan 8.310 nan 0.000 0.492 125 R N 0.923 121.444 120.500 0.035 0.000 3.251 125 R HA -0.202 4.139 4.340 0.001 0.000 0.249 125 R C -0.330 176.046 176.300 0.127 0.000 0.949 125 R CA 0.611 56.776 56.100 0.108 0.000 0.645 125 R CB -2.070 28.275 30.300 0.075 0.000 1.065 125 R HN 0.402 nan 8.270 nan 0.000 0.452 126 A N 0.691 123.598 122.820 0.146 0.000 2.486 126 A HA 0.811 5.132 4.320 0.001 0.000 0.300 126 A C -0.717 176.954 177.584 0.145 0.000 1.048 126 A CA -0.721 51.357 52.037 0.067 0.000 0.696 126 A CB 1.758 20.700 19.000 -0.097 0.000 1.278 126 A HN 0.288 nan 8.150 nan 0.000 0.405 127 I N 1.224 121.792 120.570 -0.003 0.000 2.582 127 I HA 0.684 4.854 4.170 0.001 0.000 0.292 127 I C -1.782 174.183 176.117 -0.253 0.000 1.066 127 I CA -1.023 60.310 61.300 0.055 0.000 1.053 127 I CB 1.450 39.519 38.000 0.116 0.000 1.241 127 I HN 0.573 nan 8.210 nan 0.000 0.421 128 F N 4.989 125.035 119.950 0.161 0.000 2.371 128 F HA 0.283 4.811 4.527 0.001 0.000 0.363 128 F C 1.355 177.236 175.800 0.134 0.000 1.122 128 F CA -0.448 57.611 58.000 0.099 0.000 1.129 128 F CB 1.550 40.584 39.000 0.058 0.000 1.173 128 F HN 0.507 nan 8.300 nan 0.000 0.489 129 T N -0.483 114.197 114.554 0.210 0.000 3.069 129 T HA 0.431 4.781 4.350 0.001 0.000 0.252 129 T C 1.404 176.210 174.700 0.177 0.000 1.053 129 T CA 0.131 62.306 62.100 0.125 0.000 0.964 129 T CB -0.215 68.643 68.868 -0.018 0.000 1.005 129 T HN 0.866 nan 8.240 nan 0.000 0.532 130 G N 2.583 111.571 108.800 0.313 0.000 2.651 130 G HA2 -0.321 3.639 3.960 0.001 0.000 0.315 130 G HA3 -0.321 3.639 3.960 0.001 0.000 0.315 130 G C -0.005 174.992 174.900 0.162 0.000 1.258 130 G CA 0.609 45.925 45.100 0.361 0.000 1.002 130 G HN 0.495 nan 8.290 nan 0.000 0.551 131 D N 0.414 120.839 120.400 0.042 0.000 2.463 131 D HA 0.384 5.024 4.640 0.001 0.000 0.224 131 D C 1.907 177.638 176.300 -0.948 0.000 1.174 131 D CA 0.824 54.505 54.000 -0.532 0.000 0.829 131 D CB 0.259 40.813 40.800 -0.410 0.000 0.993 131 D HN 0.323 nan 8.370 nan 0.000 0.497 132 T N -0.053 113.994 114.554 -0.845 0.000 2.781 132 T HA 0.084 4.435 4.350 0.001 0.000 0.252 132 T C 0.935 175.254 174.700 -0.635 0.000 1.039 132 T CA 0.462 62.105 62.100 -0.761 0.000 1.147 132 T CB 0.398 68.849 68.868 -0.694 0.000 0.865 132 T HN 0.117 nan 8.240 nan 0.000 0.423 133 M N 1.063 120.338 119.600 -0.541 0.000 2.253 133 M HA 0.498 4.979 4.480 0.001 0.000 0.314 133 M C -1.667 174.396 176.300 -0.396 0.000 1.019 133 M CA -0.644 54.421 55.300 -0.391 0.000 0.932 133 M CB 1.046 33.536 32.600 -0.184 0.000 1.606 133 M HN 0.009 nan 8.290 nan 0.000 0.430 134 F N 0.777 120.757 119.950 0.050 0.000 2.461 134 F HA 0.458 4.985 4.527 0.001 0.000 0.337 134 F C 0.838 176.718 175.800 0.135 0.000 1.079 134 F CA -0.723 57.355 58.000 0.129 0.000 1.032 134 F CB 1.104 40.226 39.000 0.205 0.000 1.327 134 F HN 0.451 nan 8.300 nan 0.000 0.491 135 S N 1.188 117.132 115.700 0.406 0.000 2.455 135 S HA 0.371 4.841 4.470 0.001 0.000 0.278 135 S C 0.287 175.093 174.600 0.344 0.000 1.216 135 S CA -0.232 58.160 58.200 0.320 0.000 1.055 135 S CB -0.828 62.576 63.200 0.339 0.000 0.939 135 S HN 0.633 nan 8.310 nan 0.000 0.494 136 L N 2.253 123.660 121.223 0.306 0.000 4.759 136 L HA -0.185 4.156 4.340 0.001 0.000 0.419 136 L C 0.328 177.423 176.870 0.374 0.000 1.093 136 L CA 0.596 55.617 54.840 0.302 0.000 1.037 136 L CB -2.550 39.679 42.059 0.283 0.000 2.095 136 L HN 0.602 nan 8.230 nan 0.000 0.739 137 S N -1.756 114.189 115.700 0.409 0.000 2.790 137 S HA 0.815 5.286 4.470 0.001 0.000 0.292 137 S C -0.876 173.809 174.600 0.141 0.000 1.197 137 S CA 0.041 58.498 58.200 0.430 0.000 0.851 137 S CB 2.084 65.512 63.200 0.379 0.000 1.217 137 S HN 0.464 nan 8.310 nan 0.000 0.526 138 C N 0.251 119.368 119.300 -0.304 0.000 3.154 138 C HA 0.975 5.435 4.460 0.001 0.000 0.312 138 C C 0.866 175.673 174.990 -0.306 0.000 1.349 138 C CA -0.298 58.445 59.018 -0.458 0.000 1.518 138 C CB 0.255 27.585 27.740 -0.685 0.000 1.934 138 C HN 1.078 nan 8.230 nan 0.000 0.462 139 G N 1.368 109.919 108.800 -0.415 0.000 2.491 139 G HA2 0.364 4.325 3.960 0.001 0.000 0.238 139 G HA3 0.364 4.325 3.960 0.001 0.000 0.238 139 G C -0.200 174.602 174.900 -0.163 0.000 1.277 139 G CA -0.328 44.641 45.100 -0.218 0.000 0.851 139 G HN 0.971 nan 8.290 nan 0.000 0.573 140 K N 0.329 120.655 120.400 -0.124 0.000 2.414 140 K HA 0.063 4.384 4.320 0.001 0.000 0.272 140 K C 0.287 176.590 176.600 -0.495 0.000 0.993 140 K CA 0.077 56.107 56.287 -0.428 0.000 0.964 140 K CB 0.837 32.885 32.500 -0.754 0.000 0.925 140 K HN 0.278 nan 8.250 nan 0.000 0.487 141 L N 4.374 125.345 121.223 -0.421 0.000 2.422 141 L HA 0.119 4.459 4.340 0.001 0.000 0.256 141 L C 0.442 177.208 176.870 -0.175 0.000 1.202 141 L CA -0.353 54.346 54.840 -0.236 0.000 1.119 141 L CB -0.485 41.504 42.059 -0.116 0.000 1.383 141 L HN 0.605 nan 8.230 nan 0.000 0.411 142 F N 0.305 120.267 119.950 0.021 0.000 2.206 142 F HA -0.060 4.468 4.527 0.000 0.000 0.298 142 F C 2.038 177.856 175.800 0.030 0.000 1.090 142 F CA 1.024 59.034 58.000 0.016 0.000 1.323 142 F CB 0.023 39.022 39.000 -0.001 0.000 1.028 142 F HN 0.400 nan 8.300 nan 0.000 0.492 143 E N -1.222 119.089 120.200 0.184 0.000 2.453 143 E HA 0.241 4.592 4.350 0.001 0.000 0.211 143 E C 1.280 177.922 176.600 0.070 0.000 0.897 143 E CA 0.246 56.720 56.400 0.124 0.000 1.063 143 E CB 0.381 30.155 29.700 0.123 0.000 1.080 143 E HN 0.253 nan 8.360 nan 0.000 0.512 144 G N 1.012 109.839 108.800 0.045 0.000 2.705 144 G HA2 0.426 4.386 3.960 0.001 0.000 0.299 144 G HA3 0.426 4.386 3.960 0.001 0.000 0.299 144 G C -0.205 174.700 174.900 0.008 0.000 1.315 144 G CA -0.313 44.800 45.100 0.021 0.000 1.045 144 G HN 0.040 nan 8.290 nan 0.000 0.517 145 T N -2.268 112.287 114.554 0.002 0.000 2.952 145 T HA 0.522 4.873 4.350 0.001 0.000 0.286 145 T C -1.894 172.802 174.700 -0.008 0.000 1.024 145 T CA -1.555 60.546 62.100 0.001 0.000 1.029 145 T CB 2.289 71.161 68.868 0.006 0.000 1.094 145 T HN 0.106 nan 8.240 nan 0.000 0.515 146 P HA -0.079 nan 4.420 nan 0.000 0.216 146 P C 1.464 178.766 177.300 0.004 0.000 1.150 146 P CA 1.098 64.202 63.100 0.006 0.000 0.843 146 P CB 0.106 31.820 31.700 0.024 0.000 0.787 147 K N -0.205 120.197 120.400 0.004 0.000 2.057 147 K HA -0.199 4.121 4.320 0.001 0.000 0.207 147 K C 2.187 178.782 176.600 -0.007 0.000 1.049 147 K CA 1.428 57.716 56.287 0.002 0.000 0.931 147 K CB -0.242 32.260 32.500 0.003 0.000 0.714 147 K HN 0.105 nan 8.250 nan 0.000 0.440 148 Q N -0.203 119.591 119.800 -0.011 0.000 2.046 148 Q HA -0.190 4.150 4.340 0.001 0.000 0.200 148 Q C 2.128 178.105 176.000 -0.038 0.000 0.975 148 Q CA 1.760 57.551 55.803 -0.020 0.000 0.836 148 Q CB -0.139 28.589 28.738 -0.016 0.000 0.896 148 Q HN 0.291 nan 8.270 nan 0.000 0.428 149 M N 0.724 120.296 119.600 -0.048 0.000 2.086 149 M HA -0.151 4.330 4.480 0.001 0.000 0.261 149 M C 1.863 178.127 176.300 -0.059 0.000 1.067 149 M CA 1.345 56.597 55.300 -0.080 0.000 1.116 149 M CB -0.478 32.061 32.600 -0.100 0.000 1.348 149 M HN 0.244 nan 8.290 nan 0.000 0.407 150 L N 0.529 121.737 121.223 -0.024 0.000 2.012 150 L HA -0.095 4.246 4.340 0.001 0.000 0.210 150 L C 2.346 179.205 176.870 -0.019 0.000 1.073 150 L CA 2.441 57.278 54.840 -0.005 0.000 0.748 150 L CB -1.323 40.743 42.059 0.011 0.000 0.891 150 L HN 0.370 nan 8.230 nan 0.000 0.431 151 A N -1.544 121.263 122.820 -0.022 0.000 1.908 151 A HA -0.203 4.118 4.320 0.001 0.000 0.218 151 A C 2.379 179.940 177.584 -0.038 0.000 1.181 151 A CA 2.073 54.095 52.037 -0.025 0.000 0.627 151 A CB -0.982 18.006 19.000 -0.020 0.000 0.818 151 A HN 0.560 nan 8.150 nan 0.000 0.445 152 S N -0.081 115.586 115.700 -0.054 0.000 2.356 152 S HA -0.088 4.382 4.470 0.001 0.000 0.223 152 S C 1.827 176.377 174.600 -0.083 0.000 1.032 152 S CA 1.443 59.598 58.200 -0.075 0.000 1.005 152 S CB -0.467 62.666 63.200 -0.112 0.000 0.867 152 S HN 0.517 nan 8.310 nan 0.000 0.449 153 L N 1.310 122.485 121.223 -0.081 0.000 2.083 153 L HA -0.181 4.159 4.340 0.001 0.000 0.209 153 L C 2.753 179.592 176.870 -0.052 0.000 1.083 153 L CA 1.255 56.053 54.840 -0.071 0.000 0.752 153 L CB -0.611 41.421 42.059 -0.045 0.000 0.899 153 L HN 0.380 nan 8.230 nan 0.000 0.433 154 Q N -0.008 119.768 119.800 -0.040 0.000 2.084 154 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 154 Q C 2.231 178.204 176.000 -0.046 0.000 0.978 154 Q CA 1.368 57.150 55.803 -0.036 0.000 0.844 154 Q CB -0.047 28.676 28.738 -0.025 0.000 0.898 154 Q HN 0.464 nan 8.270 nan 0.000 0.426 155 K N 0.549 120.919 120.400 -0.049 0.000 2.020 155 K HA -0.175 4.146 4.320 0.001 0.000 0.212 155 K C 2.067 178.618 176.600 -0.082 0.000 1.050 155 K CA 1.394 57.647 56.287 -0.056 0.000 0.929 155 K CB -0.260 32.212 32.500 -0.046 0.000 0.714 155 K HN 0.202 nan 8.250 nan 0.000 0.443 156 I N 1.154 121.672 120.570 -0.087 0.000 2.226 156 I HA -0.255 3.915 4.170 0.001 0.000 0.245 156 I C 2.476 178.525 176.117 -0.114 0.000 1.100 156 I CA 1.663 62.897 61.300 -0.110 0.000 1.374 156 I CB -0.590 37.351 38.000 -0.097 0.000 1.057 156 I HN 0.330 nan 8.210 nan 0.000 0.413 157 T N -2.493 112.012 114.554 -0.083 0.000 3.113 157 T HA -0.014 4.336 4.350 0.001 0.000 0.256 157 T C 1.743 176.401 174.700 -0.071 0.000 1.131 157 T CA 0.690 62.747 62.100 -0.072 0.000 1.074 157 T CB -0.385 68.453 68.868 -0.050 0.000 0.944 157 T HN 0.420 nan 8.240 nan 0.000 0.516 158 S N 0.837 116.491 115.700 -0.077 0.000 2.522 158 S HA 0.215 4.686 4.470 0.001 0.000 0.227 158 S C 0.817 175.365 174.600 -0.088 0.000 0.986 158 S CA -0.421 57.738 58.200 -0.068 0.000 0.929 158 S CB -0.753 62.413 63.200 -0.057 0.000 0.769 158 S HN 0.541 nan 8.310 nan 0.000 0.529 159 L N 1.606 122.745 121.223 -0.140 0.000 2.472 159 L HA 0.353 4.693 4.340 0.001 0.000 0.260 159 L C -2.216 174.595 176.870 -0.098 0.000 1.209 159 L CA -2.313 52.417 54.840 -0.184 0.000 0.817 159 L CB -0.332 41.512 42.059 -0.359 0.000 1.106 159 L HN 0.015 nan 8.230 nan 0.000 0.479 160 P HA -0.016 nan 4.420 nan 0.000 0.267 160 P C -0.254 177.028 177.300 -0.031 0.000 1.200 160 P CA -0.045 63.045 63.100 -0.018 0.000 0.772 160 P CB 0.459 32.175 31.700 0.027 0.000 0.855 161 D N 1.136 121.518 120.400 -0.030 0.000 2.221 161 D HA -0.167 4.474 4.640 0.001 0.000 0.204 161 D C 1.052 177.327 176.300 -0.042 0.000 0.982 161 D CA 1.330 55.305 54.000 -0.041 0.000 0.857 161 D CB -0.312 40.465 40.800 -0.038 0.000 0.934 161 D HN 0.529 nan 8.370 nan 0.000 0.475 162 D N -0.567 119.818 120.400 -0.024 0.000 2.319 162 D HA -0.052 4.588 4.640 0.001 0.000 0.230 162 D C -0.143 176.150 176.300 -0.013 0.000 1.094 162 D CA 0.039 54.026 54.000 -0.022 0.000 0.856 162 D CB -0.719 40.076 40.800 -0.008 0.000 0.915 162 D HN -0.139 nan 8.370 nan 0.000 0.517 163 T N 0.896 115.443 114.554 -0.011 0.000 2.834 163 T HA 0.181 4.532 4.350 0.001 0.000 0.298 163 T C 0.225 174.895 174.700 -0.049 0.000 0.966 163 T CA -0.223 61.883 62.100 0.010 0.000 1.141 163 T CB 0.934 69.805 68.868 0.005 0.000 0.905 163 T HN -0.012 nan 8.240 nan 0.000 0.535 164 S N 3.135 118.801 115.700 -0.057 0.000 2.549 164 S HA 0.298 4.769 4.470 0.001 0.000 0.279 164 S C 0.317 174.776 174.600 -0.234 0.000 1.321 164 S CA -0.515 57.575 58.200 -0.183 0.000 1.054 164 S CB 0.100 63.190 63.200 -0.183 0.000 0.899 164 S HN 0.489 nan 8.310 nan 0.000 0.497 165 I N 3.556 123.930 120.570 -0.327 0.000 2.330 165 I HA 0.279 4.449 4.170 0.001 0.000 0.289 165 I C -1.201 174.674 176.117 -0.402 0.000 1.001 165 I CA -0.471 60.670 61.300 -0.265 0.000 1.193 165 I CB 0.819 38.734 38.000 -0.141 0.000 1.345 165 I HN 0.584 nan 8.210 nan 0.000 0.461 166 Y N 5.938 126.029 120.300 -0.349 0.000 2.402 166 Y HA 0.364 4.915 4.550 0.001 0.000 0.332 166 Y C 0.563 176.430 175.900 -0.055 0.000 0.960 166 Y CA -0.762 57.109 58.100 -0.381 0.000 1.228 166 Y CB 1.087 38.905 38.460 -1.070 0.000 1.120 166 Y HN 0.643 nan 8.280 nan 0.000 0.491 167 C N -0.862 118.642 119.300 0.340 0.000 2.380 167 C HA 0.799 5.259 4.460 0.001 0.000 0.393 167 C C 1.778 177.151 174.990 0.638 0.000 1.284 167 C CA -0.090 59.188 59.018 0.434 0.000 2.033 167 C CB 0.985 28.962 27.740 0.394 0.000 2.165 167 C HN 0.958 nan 8.230 nan 0.000 0.540 168 G N -1.290 107.883 108.800 0.622 0.000 2.572 168 G HA2 0.193 4.153 3.960 0.001 0.000 0.216 168 G HA3 0.193 4.153 3.960 0.001 0.000 0.216 168 G C 0.570 175.464 174.900 -0.010 0.000 1.133 168 G CA 0.571 45.983 45.100 0.519 0.000 0.791 168 G HN 0.865 nan 8.290 nan 0.000 0.538 169 H N -1.350 117.800 119.070 0.133 0.000 3.016 169 H HA 0.257 4.814 4.556 0.001 0.000 0.362 169 H C -1.225 173.785 175.328 -0.530 0.000 1.233 169 H CA -0.762 54.944 56.048 -0.570 0.000 1.124 169 H CB 2.089 30.933 29.762 -1.531 0.000 1.850 169 H HN 0.053 nan 8.280 nan 0.000 0.549 170 E N 1.851 121.733 120.200 -0.531 0.000 1.964 170 E HA 0.101 4.452 4.350 0.001 0.000 0.264 170 E C -0.745 175.799 176.600 -0.094 0.000 1.120 170 E CA 0.076 56.358 56.400 -0.198 0.000 1.061 170 E CB -0.452 29.102 29.700 -0.242 0.000 1.190 170 E HN 0.372 nan 8.360 nan 0.000 0.459 171 Y N 0.926 121.174 120.300 -0.087 0.000 2.467 171 Y HA 0.141 4.691 4.550 0.001 0.000 0.250 171 Y C 1.740 177.621 175.900 -0.031 0.000 1.155 171 Y CA -0.094 57.921 58.100 -0.141 0.000 1.249 171 Y CB 0.007 38.244 38.460 -0.372 0.000 1.146 171 Y HN 0.305 nan 8.280 nan 0.000 0.524 172 T N 0.434 115.091 114.554 0.172 0.000 2.788 172 T HA -0.187 4.163 4.350 0.001 0.000 0.268 172 T C 2.043 176.795 174.700 0.086 0.000 1.044 172 T CA 1.387 63.577 62.100 0.150 0.000 1.139 172 T CB -0.366 68.585 68.868 0.137 0.000 0.867 172 T HN 0.213 nan 8.240 nan 0.000 0.454 173 L N 2.153 123.411 121.223 0.058 0.000 2.005 173 L HA -0.083 4.257 4.340 0.001 0.000 0.207 173 L C 2.660 179.567 176.870 0.063 0.000 1.072 173 L CA 2.252 57.111 54.840 0.032 0.000 0.744 173 L CB -1.117 40.957 42.059 0.024 0.000 0.895 173 L HN 0.362 nan 8.230 nan 0.000 0.433 174 S N -0.535 115.210 115.700 0.075 0.000 2.370 174 S HA -0.214 4.256 4.470 0.001 0.000 0.226 174 S C 1.877 176.545 174.600 0.114 0.000 1.033 174 S CA 1.341 59.594 58.200 0.087 0.000 1.011 174 S CB -1.053 62.173 63.200 0.042 0.000 0.852 174 S HN 0.559 nan 8.310 nan 0.000 0.457 175 N N 2.528 121.292 118.700 0.107 0.000 2.094 175 N HA -0.114 4.627 4.740 0.001 0.000 0.191 175 N C 2.116 177.721 175.510 0.159 0.000 1.023 175 N CA 1.800 54.940 53.050 0.150 0.000 0.857 175 N CB -0.905 37.697 38.487 0.193 0.000 1.013 175 N HN 0.793 nan 8.380 nan 0.000 0.426 176 S N 0.516 116.286 115.700 0.116 0.000 2.399 176 S HA -0.065 4.406 4.470 0.001 0.000 0.231 176 S C 1.730 176.370 174.600 0.067 0.000 1.022 176 S CA 0.840 59.088 58.200 0.079 0.000 0.983 176 S CB -0.152 63.065 63.200 0.027 0.000 0.803 176 S HN 0.260 nan 8.310 nan 0.000 0.480 177 K N 0.038 120.503 120.400 0.109 0.000 2.057 177 K HA 0.037 4.357 4.320 0.001 0.000 0.206 177 K C 1.880 178.521 176.600 0.068 0.000 1.050 177 K CA 1.417 57.795 56.287 0.152 0.000 0.935 177 K CB -0.385 32.270 32.500 0.258 0.000 0.715 177 K HN 0.431 nan 8.250 nan 0.000 0.439 178 F N 1.842 121.637 119.950 -0.259 0.000 2.113 178 F HA -0.133 4.394 4.527 0.001 0.000 0.297 178 F C 2.185 177.744 175.800 -0.402 0.000 1.103 178 F CA 1.248 58.787 58.000 -0.769 0.000 1.248 178 F CB -0.509 38.076 39.000 -0.692 0.000 0.999 178 F HN -0.031 nan 8.300 nan 0.000 0.475 179 A N 0.642 123.342 122.820 -0.199 0.000 1.908 179 A HA -0.185 4.135 4.320 0.001 0.000 0.218 179 A C 2.310 179.740 177.584 -0.257 0.000 1.181 179 A CA 1.994 53.880 52.037 -0.252 0.000 0.627 179 A CB -1.286 17.694 19.000 -0.034 0.000 0.818 179 A HN 0.509 nan 8.150 nan 0.000 0.445 180 L N 0.295 121.427 121.223 -0.153 0.000 2.217 180 L HA -0.130 4.210 4.340 0.001 0.000 0.211 180 L C 2.930 179.721 176.870 -0.132 0.000 1.107 180 L CA 1.206 55.984 54.840 -0.102 0.000 0.783 180 L CB -0.330 41.713 42.059 -0.028 0.000 0.919 180 L HN 0.639 nan 8.230 nan 0.000 0.442 181 S N -0.009 115.568 115.700 -0.205 0.000 2.399 181 S HA -0.138 4.333 4.470 0.001 0.000 0.231 181 S C 1.807 176.250 174.600 -0.262 0.000 1.022 181 S CA 0.986 59.072 58.200 -0.189 0.000 0.983 181 S CB -0.252 62.833 63.200 -0.192 0.000 0.803 181 S HN 0.429 nan 8.310 nan 0.000 0.480 182 L N -0.154 120.827 121.223 -0.403 0.000 2.316 182 L HA 0.383 4.724 4.340 0.001 0.000 0.207 182 L C 1.675 178.413 176.870 -0.220 0.000 1.070 182 L CA 0.715 55.341 54.840 -0.357 0.000 0.820 182 L CB -0.043 41.707 42.059 -0.515 0.000 0.992 182 L HN 0.300 nan 8.230 nan 0.000 0.466 183 E N 0.180 120.263 120.200 -0.194 0.000 4.052 183 E HA 0.142 4.492 4.350 0.001 0.000 0.219 183 E C -1.835 174.714 176.600 -0.085 0.000 1.166 183 E CA -1.341 54.985 56.400 -0.124 0.000 1.338 183 E CB 1.034 30.662 29.700 -0.120 0.000 1.212 183 E HN 0.101 nan 8.360 nan 0.000 0.432 184 P HA -0.107 nan 4.420 nan 0.000 0.220 184 P C 0.578 177.860 177.300 -0.029 0.000 1.148 184 P CA 0.846 63.919 63.100 -0.046 0.000 0.803 184 P CB 0.354 32.031 31.700 -0.037 0.000 0.782 185 N N -0.431 118.249 118.700 -0.032 0.000 2.398 185 N HA -0.026 4.715 4.740 0.001 0.000 0.188 185 N C 0.588 176.086 175.510 -0.020 0.000 1.122 185 N CA 0.151 53.188 53.050 -0.023 0.000 0.866 185 N CB -0.749 37.724 38.487 -0.023 0.000 0.970 185 N HN 0.131 nan 8.380 nan 0.000 0.462 186 N N 2.013 120.699 118.700 -0.024 0.000 2.406 186 N HA -0.022 4.719 4.740 0.001 0.000 0.265 186 N C 0.704 176.213 175.510 -0.001 0.000 1.203 186 N CA 0.315 53.355 53.050 -0.017 0.000 0.945 186 N CB 0.644 39.116 38.487 -0.024 0.000 1.165 186 N HN 0.147 nan 8.380 nan 0.000 0.485 187 E N 2.194 122.393 120.200 -0.001 0.000 2.072 187 E HA -0.112 4.238 4.350 0.001 0.000 0.191 187 E C 1.503 178.114 176.600 0.019 0.000 0.985 187 E CA 1.026 57.430 56.400 0.007 0.000 0.801 187 E CB 0.256 29.957 29.700 0.002 0.000 0.750 187 E HN 0.446 nan 8.360 nan 0.000 0.452 188 V N 1.172 121.094 119.914 0.014 0.000 2.427 188 V HA -0.218 3.902 4.120 0.001 0.000 0.248 188 V C 2.222 178.359 176.094 0.071 0.000 1.051 188 V CA 1.281 63.595 62.300 0.023 0.000 1.048 188 V CB -0.327 31.492 31.823 -0.007 0.000 0.666 188 V HN 0.254 nan 8.190 nan 0.000 0.456 189 L N -0.002 121.260 121.223 0.064 0.000 2.046 189 L HA -0.157 4.183 4.340 0.001 0.000 0.208 189 L C 2.491 179.424 176.870 0.106 0.000 1.077 189 L CA 1.891 56.797 54.840 0.110 0.000 0.747 189 L CB -0.804 41.290 42.059 0.058 0.000 0.896 189 L HN 0.250 nan 8.230 nan 0.000 0.432 190 Q N -0.669 119.167 119.800 0.061 0.000 2.096 190 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 190 Q C 2.487 178.527 176.000 0.067 0.000 0.982 190 Q CA 1.930 57.762 55.803 0.049 0.000 0.850 190 Q CB -0.669 28.087 28.738 0.029 0.000 0.901 190 Q HN 0.658 nan 8.270 nan 0.000 0.422 191 S N -0.291 115.458 115.700 0.082 0.000 2.368 191 S HA -0.159 4.312 4.470 0.001 0.000 0.224 191 S C 1.882 176.576 174.600 0.156 0.000 1.029 191 S CA 0.845 59.100 58.200 0.091 0.000 0.988 191 S CB -0.296 62.945 63.200 0.067 0.000 0.838 191 S HN 0.442 nan 8.310 nan 0.000 0.462 192 Y N 2.261 122.584 120.300 0.039 0.000 2.181 192 Y HA 0.042 4.593 4.550 0.001 0.000 0.288 192 Y C 2.420 178.390 175.900 0.116 0.000 1.146 192 Y CA 1.063 59.208 58.100 0.075 0.000 1.164 192 Y CB -1.106 37.383 38.460 0.048 0.000 0.982 192 Y HN 0.301 nan 8.280 nan 0.000 0.515 193 A N 0.363 123.177 122.820 -0.010 0.000 1.933 193 A HA -0.100 4.221 4.320 0.001 0.000 0.218 193 A C 2.456 180.001 177.584 -0.065 0.000 1.175 193 A CA 1.961 53.942 52.037 -0.094 0.000 0.628 193 A CB -1.434 17.563 19.000 -0.005 0.000 0.814 193 A HN 0.574 nan 8.150 nan 0.000 0.444 194 A N -1.003 121.820 122.820 0.006 0.000 1.898 194 A HA -0.137 4.184 4.320 0.001 0.000 0.216 194 A C 2.003 179.605 177.584 0.030 0.000 1.181 194 A CA 2.029 54.078 52.037 0.020 0.000 0.620 194 A CB -0.842 18.184 19.000 0.044 0.000 0.819 194 A HN 0.769 nan 8.150 nan 0.000 0.442 195 H N -0.190 118.848 119.070 -0.052 0.000 2.321 195 H HA -0.092 4.465 4.556 0.001 0.000 0.300 195 H C 1.828 177.095 175.328 -0.102 0.000 1.087 195 H CA 2.068 58.090 56.048 -0.044 0.000 1.319 195 H CB -0.293 29.480 29.762 0.017 0.000 1.379 195 H HN 0.107 nan 8.280 nan 0.000 0.501 196 V N 0.850 120.617 119.914 -0.246 0.000 2.287 196 V HA -0.318 3.803 4.120 0.001 0.000 0.248 196 V C 2.759 178.746 176.094 -0.178 0.000 1.053 196 V CA 1.902 64.022 62.300 -0.299 0.000 1.027 196 V CB -1.373 30.220 31.823 -0.384 0.000 0.646 196 V HN 0.719 nan 8.190 nan 0.000 0.447 197 A N -0.634 122.114 122.820 -0.119 0.000 1.933 197 A HA -0.286 4.034 4.320 0.001 0.000 0.218 197 A C 2.284 179.825 177.584 -0.071 0.000 1.175 197 A CA 2.074 54.070 52.037 -0.069 0.000 0.628 197 A CB -0.498 18.479 19.000 -0.038 0.000 0.814 197 A HN 0.658 nan 8.150 nan 0.000 0.444 198 E N -0.178 119.966 120.200 -0.092 0.000 2.047 198 E HA -0.144 4.207 4.350 0.001 0.000 0.191 198 E C 1.937 178.472 176.600 -0.109 0.000 0.987 198 E CA 1.024 57.375 56.400 -0.083 0.000 0.799 198 E CB -0.215 29.443 29.700 -0.070 0.000 0.752 198 E HN 0.618 nan 8.360 nan 0.000 0.449 199 L N 0.425 121.535 121.223 -0.189 0.000 2.012 199 L HA -0.199 4.141 4.340 0.001 0.000 0.210 199 L C 2.756 179.579 176.870 -0.077 0.000 1.073 199 L CA 1.088 55.833 54.840 -0.159 0.000 0.748 199 L CB -0.385 41.541 42.059 -0.222 0.000 0.891 199 L HN 0.079 nan 8.230 nan 0.000 0.431 200 R N -0.011 120.448 120.500 -0.067 0.000 2.115 200 R HA -0.077 4.263 4.340 0.001 0.000 0.230 200 R C 2.535 178.824 176.300 -0.018 0.000 1.111 200 R CA 1.434 57.519 56.100 -0.026 0.000 0.976 200 R CB -1.083 29.207 30.300 -0.018 0.000 0.870 200 R HN 0.531 nan 8.270 nan 0.000 0.445 201 S N 0.753 116.437 115.700 -0.027 0.000 2.419 201 S HA -0.097 4.374 4.470 0.001 0.000 0.233 201 S C 1.470 176.063 174.600 -0.012 0.000 1.016 201 S CA 0.986 59.177 58.200 -0.016 0.000 0.974 201 S CB -0.047 63.143 63.200 -0.017 0.000 0.786 201 S HN 0.264 nan 8.310 nan 0.000 0.492 202 K N 0.586 120.976 120.400 -0.017 0.000 2.410 202 K HA 0.215 4.536 4.320 0.001 0.000 0.200 202 K C -0.279 176.320 176.600 -0.001 0.000 1.023 202 K CA -0.212 56.070 56.287 -0.009 0.000 1.149 202 K CB 0.200 32.692 32.500 -0.014 0.000 0.859 202 K HN 0.034 nan 8.250 nan 0.000 0.514 203 K N 0.546 120.947 120.400 0.003 0.000 3.069 203 K HA -0.188 4.132 4.320 0.001 0.000 0.267 203 K C -0.552 176.064 176.600 0.027 0.000 1.082 203 K CA 0.813 57.110 56.287 0.016 0.000 0.782 203 K CB -2.208 30.302 32.500 0.016 0.000 1.230 203 K HN 0.279 nan 8.250 nan 0.000 0.488 204 L N 0.483 121.717 121.223 0.018 0.000 2.334 204 L HA 0.401 4.741 4.340 0.001 0.000 0.275 204 L C -1.837 175.063 176.870 0.050 0.000 1.036 204 L CA -2.344 52.511 54.840 0.025 0.000 0.807 204 L CB 0.946 43.005 42.059 -0.001 0.000 1.231 204 L HN -0.199 nan 8.230 nan 0.000 0.438 205 P HA 0.014 nan 4.420 nan 0.000 0.269 205 P C 0.322 177.666 177.300 0.074 0.000 1.215 205 P CA -0.126 63.044 63.100 0.116 0.000 0.780 205 P CB 0.529 32.225 31.700 -0.006 0.000 0.898 206 T N -1.811 112.816 114.554 0.121 0.000 3.105 206 T HA 0.263 4.614 4.350 0.001 0.000 0.253 206 T C 0.516 175.298 174.700 0.137 0.000 1.047 206 T CA 0.120 62.286 62.100 0.109 0.000 0.944 206 T CB -0.241 68.687 68.868 0.100 0.000 1.016 206 T HN 0.071 nan 8.240 nan 0.000 0.544 207 I N 3.349 123.971 120.570 0.087 0.000 2.433 207 I HA 0.526 4.697 4.170 0.001 0.000 0.292 207 I C -2.429 173.629 176.117 -0.098 0.000 1.001 207 I CA -3.282 58.031 61.300 0.021 0.000 1.119 207 I CB 1.647 39.725 38.000 0.130 0.000 1.289 207 I HN -0.001 nan 8.210 nan 0.000 0.438 208 P HA 0.265 nan 4.420 nan 0.000 0.276 208 P C -0.168 177.003 177.300 -0.214 0.000 1.244 208 P CA -0.135 62.651 63.100 -0.522 0.000 0.801 208 P CB 1.409 32.475 31.700 -1.057 0.000 1.006 209 T N -0.375 114.073 114.554 -0.176 0.000 2.892 209 T HA 0.627 4.977 4.350 0.001 0.000 0.280 209 T C -0.370 174.227 174.700 -0.171 0.000 1.004 209 T CA -0.229 61.810 62.100 -0.102 0.000 0.950 209 T CB 0.475 69.337 68.868 -0.009 0.000 1.309 209 T HN 0.652 nan 8.240 nan 0.000 0.592 210 T N -1.202 113.260 114.554 -0.153 0.000 2.906 210 T HA 0.490 4.840 4.350 0.001 0.000 0.295 210 T C 1.254 175.884 174.700 -0.117 0.000 1.075 210 T CA -0.615 61.403 62.100 -0.137 0.000 1.005 210 T CB 1.081 69.874 68.868 -0.123 0.000 1.136 210 T HN 0.236 nan 8.240 nan 0.000 0.498 211 V N 1.469 121.324 119.914 -0.098 0.000 2.324 211 V HA -0.199 3.922 4.120 0.001 0.000 0.250 211 V C 2.846 178.890 176.094 -0.083 0.000 1.060 211 V CA 2.445 64.695 62.300 -0.085 0.000 1.042 211 V CB -0.817 30.959 31.823 -0.080 0.000 0.650 211 V HN 1.034 nan 8.190 nan 0.000 0.450 212 K N -0.776 119.572 120.400 -0.087 0.000 2.026 212 K HA -0.255 4.066 4.320 0.001 0.000 0.208 212 K C 2.203 178.736 176.600 -0.113 0.000 1.048 212 K CA 2.153 58.388 56.287 -0.087 0.000 0.929 212 K CB -0.226 32.225 32.500 -0.081 0.000 0.713 212 K HN 0.322 nan 8.250 nan 0.000 0.439 213 M N 1.462 120.966 119.600 -0.161 0.000 2.117 213 M HA -0.149 4.332 4.480 0.001 0.000 0.262 213 M C 1.602 177.789 176.300 -0.187 0.000 1.065 213 M CA 1.703 56.857 55.300 -0.245 0.000 1.114 213 M CB -0.090 32.256 32.600 -0.423 0.000 1.361 213 M HN 0.107 nan 8.290 nan 0.000 0.408 214 E N 0.142 120.265 120.200 -0.129 0.000 2.072 214 E HA -0.175 4.175 4.350 0.001 0.000 0.191 214 E C 2.057 178.636 176.600 -0.034 0.000 0.985 214 E CA 1.219 57.586 56.400 -0.055 0.000 0.801 214 E CB -0.445 29.239 29.700 -0.026 0.000 0.750 214 E HN 0.578 nan 8.360 nan 0.000 0.452 215 K N 0.785 121.156 120.400 -0.048 0.000 2.074 215 K HA -0.129 4.192 4.320 0.001 0.000 0.209 215 K C 2.087 178.665 176.600 -0.037 0.000 1.048 215 K CA 1.500 57.765 56.287 -0.037 0.000 0.926 215 K CB -0.153 32.322 32.500 -0.043 0.000 0.713 215 K HN 0.072 nan 8.250 nan 0.000 0.444 216 A N -0.087 122.702 122.820 -0.052 0.000 1.970 216 A HA -0.098 4.223 4.320 0.001 0.000 0.216 216 A C 1.962 179.527 177.584 -0.032 0.000 1.170 216 A CA 1.226 53.235 52.037 -0.048 0.000 0.645 216 A CB -0.153 18.807 19.000 -0.066 0.000 0.816 216 A HN 0.427 nan 8.150 nan 0.000 0.447 217 C N -1.498 117.788 119.300 -0.023 0.000 3.294 217 C HA 0.259 4.719 4.460 0.001 0.000 0.441 217 C C 0.771 175.786 174.990 0.043 0.000 1.364 217 C CA -0.658 58.371 59.018 0.018 0.000 2.059 217 C CB -0.717 27.056 27.740 0.056 0.000 2.925 217 C HN 0.577 nan 8.230 nan 0.000 0.633 218 N N 2.429 121.160 118.700 0.051 0.000 2.411 218 N HA 0.157 4.897 4.740 0.001 0.000 0.259 218 N C -1.654 173.885 175.510 0.048 0.000 1.103 218 N CA -1.520 51.593 53.050 0.105 0.000 0.954 218 N CB 1.568 40.139 38.487 0.140 0.000 1.085 218 N HN 0.139 nan 8.380 nan 0.000 0.485 219 P HA -0.103 nan 4.420 nan 0.000 0.218 219 P C 1.004 178.164 177.300 -0.233 0.000 1.148 219 P CA 1.250 64.228 63.100 -0.205 0.000 0.822 219 P CB -0.031 31.445 31.700 -0.374 0.000 0.784 220 F N -0.843 119.135 119.950 0.045 0.000 2.451 220 F HA -0.009 4.518 4.527 0.001 0.000 0.299 220 F C 2.100 177.901 175.800 0.001 0.000 1.101 220 F CA 0.870 58.886 58.000 0.026 0.000 1.436 220 F CB -0.896 38.118 39.000 0.023 0.000 1.074 220 F HN -0.182 nan 8.300 nan 0.000 0.553 221 L N -0.525 120.770 121.223 0.120 0.000 2.628 221 L HA 0.164 4.504 4.340 0.001 0.000 0.229 221 L C 0.764 177.640 176.870 0.011 0.000 1.137 221 L CA 0.347 55.220 54.840 0.055 0.000 0.909 221 L CB -0.104 41.979 42.059 0.040 0.000 1.137 221 L HN -0.016 nan 8.230 nan 0.000 0.470 222 R N -1.057 119.435 120.500 -0.012 0.000 2.668 222 R HA 0.095 4.435 4.340 0.001 0.000 0.435 222 R C 1.581 177.850 176.300 -0.052 0.000 1.059 222 R CA 0.136 56.213 56.100 -0.038 0.000 1.073 222 R CB 0.560 30.828 30.300 -0.052 0.000 1.401 222 R HN 0.146 nan 8.270 nan 0.000 0.590 223 S N -0.326 115.353 115.700 -0.035 0.000 2.507 223 S HA -0.140 4.331 4.470 0.001 0.000 0.235 223 S C 1.774 176.354 174.600 -0.033 0.000 0.988 223 S CA 1.158 59.335 58.200 -0.038 0.000 0.944 223 S CB 0.041 63.237 63.200 -0.006 0.000 0.762 223 S HN 0.297 nan 8.310 nan 0.000 0.526 224 S N 0.969 116.652 115.700 -0.028 0.000 2.556 224 S HA 0.146 4.616 4.470 0.001 0.000 0.216 224 S C 0.505 175.086 174.600 -0.032 0.000 0.970 224 S CA -0.615 57.570 58.200 -0.026 0.000 0.912 224 S CB -0.720 62.468 63.200 -0.019 0.000 0.790 224 S HN 0.546 nan 8.310 nan 0.000 0.504 225 N N 1.786 120.460 118.700 -0.043 0.000 2.412 225 N HA 0.003 4.743 4.740 0.001 0.000 0.258 225 N C 0.537 176.019 175.510 -0.048 0.000 1.236 225 N CA 0.668 53.689 53.050 -0.047 0.000 0.882 225 N CB 0.926 39.377 38.487 -0.061 0.000 1.066 225 N HN 0.219 nan 8.380 nan 0.000 0.465 226 T N 2.740 117.270 114.554 -0.040 0.000 2.746 226 T HA -0.120 4.230 4.350 0.001 0.000 0.267 226 T C 0.865 175.538 174.700 -0.045 0.000 1.039 226 T CA 1.101 63.178 62.100 -0.037 0.000 1.142 226 T CB -0.081 68.769 68.868 -0.030 0.000 0.866 226 T HN 0.548 nan 8.240 nan 0.000 0.444 227 D N 0.950 121.319 120.400 -0.052 0.000 2.117 227 D HA -0.002 4.639 4.640 0.001 0.000 0.197 227 D C 2.083 178.335 176.300 -0.080 0.000 0.987 227 D CA 0.736 54.700 54.000 -0.061 0.000 0.829 227 D CB -0.377 40.384 40.800 -0.064 0.000 0.961 227 D HN 0.356 nan 8.370 nan 0.000 0.460 228 I N 0.719 121.232 120.570 -0.095 0.000 2.179 228 I HA -0.245 3.925 4.170 0.001 0.000 0.242 228 I C 2.533 178.595 176.117 -0.092 0.000 1.088 228 I CA 1.054 62.280 61.300 -0.122 0.000 1.357 228 I CB -0.132 37.783 38.000 -0.142 0.000 1.051 228 I HN -0.074 nan 8.210 nan 0.000 0.409 229 R N 0.219 120.679 120.500 -0.066 0.000 2.096 229 R HA -0.180 4.160 4.340 0.001 0.000 0.235 229 R C 2.415 178.693 176.300 -0.038 0.000 1.127 229 R CA 1.237 57.310 56.100 -0.046 0.000 0.968 229 R CB -0.431 29.848 30.300 -0.035 0.000 0.861 229 R HN 0.371 nan 8.270 nan 0.000 0.440 230 R N 0.842 121.318 120.500 -0.041 0.000 2.073 230 R HA -0.111 4.230 4.340 0.001 0.000 0.234 230 R C 2.168 178.447 176.300 -0.034 0.000 1.134 230 R CA 1.615 57.696 56.100 -0.033 0.000 0.952 230 R CB -0.268 30.012 30.300 -0.033 0.000 0.850 230 R HN 0.195 nan 8.270 nan 0.000 0.433 231 A N 0.633 123.422 122.820 -0.052 0.000 1.972 231 A HA -0.069 4.252 4.320 0.001 0.000 0.219 231 A C 1.903 179.466 177.584 -0.035 0.000 1.169 231 A CA 1.123 53.128 52.037 -0.054 0.000 0.635 231 A CB -0.193 18.748 19.000 -0.098 0.000 0.810 231 A HN 0.391 nan 8.150 nan 0.000 0.446 232 L N -2.185 119.017 121.223 -0.035 0.000 2.728 232 L HA 0.223 4.563 4.340 0.001 0.000 0.238 232 L C 0.248 177.118 176.870 0.001 0.000 1.143 232 L CA -0.252 54.583 54.840 -0.008 0.000 0.937 232 L CB 0.090 42.143 42.059 -0.010 0.000 1.225 232 L HN 0.338 nan 8.230 nan 0.000 0.507 233 R N 0.738 121.234 120.500 -0.006 0.000 3.422 233 R HA -0.150 4.190 4.340 0.001 0.000 0.267 233 R C -0.324 175.976 176.300 -0.001 0.000 1.074 233 R CA 0.435 56.534 56.100 -0.002 0.000 0.718 233 R CB -2.093 28.210 30.300 0.005 0.000 1.157 233 R HN 0.312 nan 8.270 nan 0.000 0.440 234 I N 1.722 122.289 120.570 -0.006 0.000 2.352 234 I HA 0.192 4.363 4.170 0.001 0.000 0.290 234 I C -1.597 174.516 176.117 -0.006 0.000 1.036 234 I CA -2.196 59.101 61.300 -0.005 0.000 1.336 234 I CB 0.823 38.817 38.000 -0.010 0.000 1.407 234 I HN -0.188 nan 8.210 nan 0.000 0.497 235 P HA -0.053 nan 4.420 nan 0.000 0.266 235 P C 0.639 177.936 177.300 -0.006 0.000 1.193 235 P CA 0.031 63.129 63.100 -0.003 0.000 0.770 235 P CB 0.657 32.357 31.700 -0.000 0.000 0.836 236 E N 2.233 122.429 120.200 -0.007 0.000 2.153 236 E HA -0.197 4.153 4.350 0.001 0.000 0.194 236 E C 1.392 177.988 176.600 -0.007 0.000 0.988 236 E CA 1.244 57.639 56.400 -0.009 0.000 0.811 236 E CB -0.216 29.479 29.700 -0.009 0.000 0.746 236 E HN 0.502 nan 8.360 nan 0.000 0.466 237 A N 0.484 123.301 122.820 -0.004 0.000 2.238 237 A HA 0.422 4.742 4.320 0.001 0.000 0.210 237 A C 0.996 178.579 177.584 -0.002 0.000 1.179 237 A CA 0.432 52.467 52.037 -0.003 0.000 0.827 237 A CB -0.078 18.921 19.000 -0.002 0.000 0.856 237 A HN 0.302 nan 8.150 nan 0.000 0.488 238 A N 1.545 124.365 122.820 -0.001 0.000 2.540 238 A HA 0.375 4.696 4.320 0.001 0.000 0.239 238 A C 0.208 177.793 177.584 0.001 0.000 1.061 238 A CA 0.188 52.226 52.037 0.001 0.000 0.758 238 A CB -0.247 18.755 19.000 0.003 0.000 0.991 238 A HN 0.647 nan 8.150 nan 0.000 0.502 239 D N 1.443 121.845 120.400 0.004 0.000 2.360 239 D HA 0.173 4.814 4.640 0.001 0.000 0.242 239 D C 0.653 176.957 176.300 0.006 0.000 1.184 239 D CA -0.278 53.724 54.000 0.004 0.000 0.930 239 D CB 0.548 41.350 40.800 0.004 0.000 1.161 239 D HN 0.443 nan 8.370 nan 0.000 0.447 240 E N 0.382 120.586 120.200 0.006 0.000 2.150 240 E HA -0.117 4.233 4.350 0.001 0.000 0.193 240 E C 2.051 178.663 176.600 0.021 0.000 0.985 240 E CA 1.223 57.629 56.400 0.011 0.000 0.814 240 E CB -0.683 29.022 29.700 0.009 0.000 0.752 240 E HN 0.627 nan 8.360 nan 0.000 0.466 241 A N 1.574 124.405 122.820 0.018 0.000 1.883 241 A HA -0.253 4.067 4.320 0.001 0.000 0.217 241 A C 2.189 179.790 177.584 0.028 0.000 1.186 241 A CA 1.853 53.904 52.037 0.024 0.000 0.624 241 A CB -0.527 18.482 19.000 0.016 0.000 0.822 241 A HN 0.324 nan 8.150 nan 0.000 0.444 242 E N -0.145 120.068 120.200 0.022 0.000 2.051 242 E HA -0.147 4.204 4.350 0.001 0.000 0.192 242 E C 2.175 178.792 176.600 0.028 0.000 0.991 242 E CA 1.161 57.574 56.400 0.023 0.000 0.799 242 E CB -0.300 29.410 29.700 0.016 0.000 0.748 242 E HN 0.518 nan 8.360 nan 0.000 0.449 243 A N 1.523 124.356 122.820 0.022 0.000 1.883 243 A HA -0.208 4.113 4.320 0.001 0.000 0.217 243 A C 2.274 179.880 177.584 0.037 0.000 1.186 243 A CA 1.577 53.624 52.037 0.017 0.000 0.624 243 A CB -0.948 18.054 19.000 0.003 0.000 0.822 243 A HN 0.454 nan 8.150 nan 0.000 0.444 244 L N -0.382 120.878 121.223 0.061 0.000 2.042 244 L HA -0.135 4.206 4.340 0.001 0.000 0.210 244 L C 2.472 179.432 176.870 0.151 0.000 1.076 244 L CA 1.955 56.874 54.840 0.133 0.000 0.749 244 L CB -0.631 41.518 42.059 0.150 0.000 0.893 244 L HN 0.395 nan 8.230 nan 0.000 0.432 245 G N -0.032 108.823 108.800 0.092 0.000 2.440 245 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 245 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 245 G C 1.505 176.455 174.900 0.083 0.000 1.154 245 G CA 1.299 46.446 45.100 0.078 0.000 0.767 245 G HN 0.481 nan 8.290 nan 0.000 0.552 246 I N 0.426 121.037 120.570 0.068 0.000 2.286 246 I HA -0.060 4.110 4.170 0.001 0.000 0.245 246 I C 2.592 178.760 176.117 0.085 0.000 1.104 246 I CA 0.575 61.912 61.300 0.062 0.000 1.397 246 I CB -0.146 37.879 38.000 0.041 0.000 1.072 246 I HN 0.137 nan 8.210 nan 0.000 0.417 247 I N 0.397 121.015 120.570 0.080 0.000 2.226 247 I HA -0.298 3.872 4.170 0.001 0.000 0.245 247 I C 2.716 178.944 176.117 0.185 0.000 1.100 247 I CA 1.147 62.489 61.300 0.071 0.000 1.374 247 I CB -0.351 37.554 38.000 -0.159 0.000 1.057 247 I HN 0.179 nan 8.210 nan 0.000 0.413 248 R N 1.667 122.348 120.500 0.302 0.000 2.066 248 R HA -0.121 4.220 4.340 0.001 0.000 0.232 248 R C 2.117 178.474 176.300 0.094 0.000 1.131 248 R CA 1.659 57.944 56.100 0.307 0.000 0.955 248 R CB -0.285 30.134 30.300 0.198 0.000 0.851 248 R HN 0.208 nan 8.270 nan 0.000 0.432 249 K N -0.238 120.208 120.400 0.076 0.000 2.057 249 K HA -0.065 4.255 4.320 0.001 0.000 0.207 249 K C 2.068 178.691 176.600 0.039 0.000 1.049 249 K CA 1.388 57.701 56.287 0.043 0.000 0.931 249 K CB -0.254 32.276 32.500 0.049 0.000 0.714 249 K HN 0.269 nan 8.250 nan 0.000 0.440 250 A N 1.974 124.839 122.820 0.075 0.000 1.883 250 A HA -0.248 4.072 4.320 0.001 0.000 0.217 250 A C 2.090 179.655 177.584 -0.033 0.000 1.186 250 A CA 1.879 53.991 52.037 0.125 0.000 0.624 250 A CB -0.432 18.727 19.000 0.264 0.000 0.822 250 A HN 0.242 nan 8.150 nan 0.000 0.444 251 K N -0.691 119.480 120.400 -0.382 0.000 2.057 251 K HA -0.198 4.123 4.320 0.001 0.000 0.207 251 K C 1.457 177.857 176.600 -0.333 0.000 1.049 251 K CA 1.612 57.321 56.287 -0.964 0.000 0.931 251 K CB -0.224 31.700 32.500 -0.959 0.000 0.714 251 K HN 0.365 nan 8.250 nan 0.000 0.440 252 D N 0.836 121.142 120.400 -0.156 0.000 2.133 252 D HA -0.176 4.464 4.640 0.001 0.000 0.195 252 D C 1.070 177.357 176.300 -0.021 0.000 0.997 252 D CA 1.369 55.325 54.000 -0.074 0.000 0.840 252 D CB -0.193 40.586 40.800 -0.036 0.000 0.947 252 D HN 0.266 nan 8.370 nan 0.000 0.452 253 D N -1.405 119.005 120.400 0.016 0.000 2.388 253 D HA 0.035 4.675 4.640 0.001 0.000 0.221 253 D C -0.068 176.297 176.300 0.110 0.000 1.133 253 D CA -0.423 53.607 54.000 0.051 0.000 0.831 253 D CB -0.161 40.671 40.800 0.053 0.000 0.962 253 D HN -0.054 nan 8.370 nan 0.000 0.502 254 F N 0.000 119.920 119.950 -0.050 0.000 2.286 254 F HA 0.000 4.527 4.527 0.001 0.000 0.279 254 F CA 0.000 58.010 58.000 0.016 0.000 1.383 254 F CB 0.000 39.016 39.000 0.027 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574