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 1oyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLPRAT NQRTIRESSK GKISGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LP 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 R N 0.911 121.456 120.500 0.074 0.000 2.404 2 R HA 0.329 4.668 4.340 -0.000 0.000 0.291 2 R C 0.339 176.747 176.300 0.181 0.000 1.025 2 R CA -0.287 55.855 56.100 0.070 0.000 0.991 2 R CB 0.603 30.922 30.300 0.030 0.000 1.053 2 R HN 0.588 nan 8.270 nan 0.000 0.479 3 H N 0.941 120.014 119.070 0.006 0.000 2.489 3 H HA -0.143 4.412 4.556 -0.000 0.000 0.295 3 H C 0.489 175.820 175.328 0.006 0.000 1.082 3 H CA 1.182 57.234 56.048 0.006 0.000 1.295 3 H CB 0.353 30.120 29.762 0.008 0.000 1.380 3 H HN 0.641 nan 8.280 nan 0.000 0.548 4 D N -0.536 119.940 120.400 0.126 0.000 2.219 4 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 4 D C 1.645 177.976 176.300 0.051 0.000 0.970 4 D CA 1.079 55.120 54.000 0.068 0.000 0.851 4 D CB 0.095 40.921 40.800 0.042 0.000 0.943 4 D HN 0.510 nan 8.370 nan 0.000 0.488 5 G N 0.598 109.434 108.800 0.061 0.000 2.130 5 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 5 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 5 G C -0.000 174.920 174.900 0.033 0.000 0.999 5 G CA -0.123 45.002 45.100 0.042 0.000 0.686 5 G HN 0.427 nan 8.290 nan 0.000 0.515 6 R N -0.471 120.051 120.500 0.037 0.000 2.668 6 R HA 0.735 5.075 4.340 -0.000 0.000 0.279 6 R C -0.208 176.120 176.300 0.047 0.000 0.976 6 R CA -1.034 55.086 56.100 0.033 0.000 0.978 6 R CB 1.092 31.407 30.300 0.025 0.000 1.133 6 R HN 0.063 nan 8.270 nan 0.000 0.484 7 Q N 2.082 121.916 119.800 0.057 0.000 2.454 7 Q HA -0.038 4.302 4.340 -0.000 0.000 0.247 7 Q C 1.335 177.436 176.000 0.170 0.000 1.028 7 Q CA 0.169 56.031 55.803 0.098 0.000 0.910 7 Q CB 0.386 29.190 28.738 0.110 0.000 1.276 7 Q HN 0.821 nan 8.270 nan 0.000 0.489 8 H N 1.069 120.134 119.070 -0.008 0.000 2.460 8 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 8 H C 0.119 175.438 175.328 -0.015 0.000 1.103 8 H CA 1.879 57.919 56.048 -0.014 0.000 1.292 8 H CB -0.006 29.748 29.762 -0.013 0.000 1.376 8 H HN 0.544 nan 8.280 nan 0.000 0.531 9 D N -0.351 120.033 120.400 -0.027 0.000 2.643 9 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 9 D C -0.152 176.113 176.300 -0.058 0.000 1.257 9 D CA -0.501 53.355 54.000 -0.240 0.000 0.831 9 D CB -0.168 40.423 40.800 -0.348 0.000 1.043 9 D HN 0.546 nan 8.370 nan 0.000 0.488 10 E N 0.598 120.793 120.200 -0.009 0.000 2.179 10 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 10 E C -0.383 176.205 176.600 -0.019 0.000 0.945 10 E CA -0.738 55.660 56.400 -0.003 0.000 0.792 10 E CB 1.513 31.225 29.700 0.020 0.000 1.125 10 E HN 0.144 nan 8.360 nan 0.000 0.397 11 L N 3.147 124.355 121.223 -0.026 0.000 2.456 11 L HA 0.411 4.751 4.340 -0.000 0.000 0.257 11 L C 0.914 177.766 176.870 -0.030 0.000 1.162 11 L CA -0.552 54.269 54.840 -0.032 0.000 0.808 11 L CB 0.671 42.708 42.059 -0.037 0.000 1.136 11 L HN 0.502 nan 8.230 nan 0.000 0.466 12 R N 0.852 121.331 120.500 -0.035 0.000 2.637 12 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 12 R C -2.262 174.005 176.300 -0.055 0.000 1.089 12 R CA -1.537 54.542 56.100 -0.036 0.000 1.177 12 R CB -0.053 30.227 30.300 -0.033 0.000 1.091 12 R HN 0.328 nan 8.270 nan 0.000 0.540 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C -0.657 176.571 177.300 -0.119 0.000 1.205 13 P CA 0.602 63.658 63.100 -0.073 0.000 0.765 13 P CB 0.448 32.114 31.700 -0.056 0.000 0.828 14 I N 2.896 123.369 120.570 -0.162 0.000 2.441 14 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 14 I C 0.080 175.989 176.117 -0.346 0.000 0.994 14 I CA -0.272 60.851 61.300 -0.294 0.000 1.144 14 I CB 2.080 39.861 38.000 -0.364 0.000 1.314 14 I HN 0.240 nan 8.210 nan 0.000 0.445 15 T N 5.278 119.570 114.554 -0.437 0.000 2.912 15 T HA 0.553 4.902 4.350 -0.000 0.000 0.299 15 T C -0.916 173.534 174.700 -0.417 0.000 1.052 15 T CA -0.434 61.477 62.100 -0.315 0.000 0.996 15 T CB 1.530 70.303 68.868 -0.158 0.000 1.070 15 T HN 0.113 nan 8.240 nan 0.000 0.465 16 F N 1.861 121.799 119.950 -0.021 0.000 2.513 16 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 16 F C 0.040 175.831 175.800 -0.014 0.000 1.118 16 F CA -1.187 56.801 58.000 -0.021 0.000 1.037 16 F CB 1.218 40.215 39.000 -0.004 0.000 1.276 16 F HN 0.411 nan 8.300 nan 0.000 0.446 17 D N 5.128 125.610 120.400 0.138 0.000 2.380 17 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 17 D C 0.108 176.488 176.300 0.133 0.000 1.154 17 D CA 0.038 54.104 54.000 0.109 0.000 0.859 17 D CB 1.357 42.198 40.800 0.068 0.000 1.045 17 D HN 0.364 nan 8.370 nan 0.000 0.495 18 L N 2.149 123.447 121.223 0.124 0.000 2.418 18 L HA 0.120 4.460 4.340 -0.000 0.000 0.265 18 L C 0.792 177.734 176.870 0.120 0.000 1.143 18 L CA -0.481 54.419 54.840 0.101 0.000 0.809 18 L CB 0.541 42.636 42.059 0.060 0.000 1.124 18 L HN 0.307 nan 8.230 nan 0.000 0.456 19 D N 0.669 121.133 120.400 0.108 0.000 2.837 19 D HA -0.282 4.358 4.640 -0.000 0.000 0.230 19 D C 0.811 177.191 176.300 0.133 0.000 1.152 19 D CA 0.786 54.843 54.000 0.096 0.000 0.736 19 D CB -1.133 39.699 40.800 0.054 0.000 1.084 19 D HN 0.524 nan 8.370 nan 0.000 0.429 20 F N 0.665 120.622 119.950 0.013 0.000 2.087 20 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 20 F C 1.157 176.950 175.800 -0.010 0.000 1.100 20 F CA 1.510 59.515 58.000 0.008 0.000 1.226 20 F CB 0.151 39.163 39.000 0.020 0.000 0.983 20 F HN 0.106 nan 8.300 nan 0.000 0.479 21 I N -0.100 120.500 120.570 0.050 0.000 2.355 21 I HA 0.073 4.243 4.170 -0.000 0.000 0.288 21 I C 1.279 177.361 176.117 -0.058 0.000 0.999 21 I CA -0.336 60.914 61.300 -0.082 0.000 1.163 21 I CB 1.584 39.591 38.000 0.012 0.000 1.316 21 I HN -0.025 nan 8.210 nan 0.000 0.454 22 S N 4.918 120.531 115.700 -0.145 0.000 2.404 22 S HA -0.299 4.171 4.470 -0.000 0.000 0.230 22 S C 1.811 176.397 174.600 -0.023 0.000 1.046 22 S CA 2.230 60.357 58.200 -0.122 0.000 1.135 22 S CB -0.344 62.715 63.200 -0.234 0.000 1.056 22 S HN 0.746 nan 8.310 nan 0.000 0.426 23 H N 2.182 121.246 119.070 -0.010 0.000 2.297 23 H HA -0.063 4.493 4.556 -0.000 0.000 0.289 23 H C -1.267 174.066 175.328 0.008 0.000 1.105 23 H CA 0.991 57.037 56.048 -0.004 0.000 1.219 23 H CB -1.560 28.196 29.762 -0.009 0.000 1.351 23 H HN 0.512 nan 8.280 nan 0.000 0.481 24 P HA -0.014 nan 4.420 nan 0.000 0.272 24 P C -0.144 177.201 177.300 0.075 0.000 1.223 24 P CA 0.207 63.367 63.100 0.100 0.000 0.784 24 P CB 1.252 33.010 31.700 0.096 0.000 0.923 25 E N 0.938 121.174 120.200 0.062 0.000 2.110 25 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 25 E C 1.176 177.795 176.600 0.032 0.000 0.988 25 E CA 1.404 57.830 56.400 0.043 0.000 0.804 25 E CB -0.442 29.281 29.700 0.038 0.000 0.745 25 E HN 0.687 nan 8.360 nan 0.000 0.458 26 G N -0.678 108.144 108.800 0.036 0.000 2.609 26 G HA2 0.498 4.457 3.960 -0.000 0.000 0.308 26 G HA3 0.498 4.457 3.960 -0.000 0.000 0.308 26 G C -1.267 173.661 174.900 0.047 0.000 1.369 26 G CA -0.460 44.653 45.100 0.022 0.000 0.958 26 G HN -0.003 nan 8.290 nan 0.000 0.499 27 S N 1.160 116.894 115.700 0.056 0.000 2.668 27 S HA 0.663 5.133 4.470 -0.000 0.000 0.277 27 S C -1.043 173.619 174.600 0.104 0.000 1.170 27 S CA -0.449 57.808 58.200 0.094 0.000 0.994 27 S CB 1.400 64.673 63.200 0.122 0.000 1.051 27 S HN 0.689 nan 8.310 nan 0.000 0.484 28 V N 4.945 124.915 119.914 0.093 0.000 2.760 28 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 28 V C -0.921 175.193 176.094 0.033 0.000 1.077 28 V CA -0.841 61.508 62.300 0.081 0.000 0.910 28 V CB 1.825 33.687 31.823 0.065 0.000 1.008 28 V HN 0.808 nan 8.190 nan 0.000 0.424 29 L N 6.044 127.231 121.223 -0.061 0.000 2.283 29 L HA 0.612 4.951 4.340 -0.000 0.000 0.281 29 L C -0.487 176.321 176.870 -0.104 0.000 1.033 29 L CA 0.207 54.882 54.840 -0.275 0.000 0.848 29 L CB 0.739 42.283 42.059 -0.858 0.000 1.226 29 L HN 0.684 nan 8.230 nan 0.000 0.429 30 I N 4.260 124.821 120.570 -0.015 0.000 2.395 30 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 30 I C -0.661 175.394 176.117 -0.103 0.000 1.023 30 I CA 0.102 61.409 61.300 0.012 0.000 1.350 30 I CB 0.993 39.075 38.000 0.136 0.000 1.409 30 I HN 0.658 nan 8.210 nan 0.000 0.507 31 T N 7.387 121.833 114.554 -0.181 0.000 2.815 31 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 31 T C -0.402 174.193 174.700 -0.174 0.000 1.000 31 T CA -0.482 61.525 62.100 -0.155 0.000 0.958 31 T CB 1.318 70.099 68.868 -0.145 0.000 0.944 31 T HN 0.661 nan 8.240 nan 0.000 0.442 32 A N 2.817 125.568 122.820 -0.115 0.000 2.536 32 A HA 0.799 5.119 4.320 -0.000 0.000 0.329 32 A C 1.073 178.620 177.584 -0.063 0.000 1.321 32 A CA 0.066 52.042 52.037 -0.102 0.000 0.804 32 A CB -0.393 18.564 19.000 -0.072 0.000 1.126 32 A HN 1.362 nan 8.150 nan 0.000 0.480 33 G N 2.285 111.047 108.800 -0.064 0.000 2.557 33 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 33 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 33 G C 0.662 175.543 174.900 -0.033 0.000 1.162 33 G CA 0.500 45.577 45.100 -0.038 0.000 0.964 33 G HN 0.668 nan 8.290 nan 0.000 0.541 34 N N 1.339 120.029 118.700 -0.017 0.000 2.236 34 N HA 0.175 4.915 4.740 -0.000 0.000 0.196 34 N C 0.318 175.818 175.510 -0.017 0.000 1.114 34 N CA 0.817 53.858 53.050 -0.015 0.000 0.859 34 N CB 0.531 39.017 38.487 -0.002 0.000 0.982 34 N HN 0.475 nan 8.380 nan 0.000 0.493 35 T N 1.642 116.187 114.554 -0.016 0.000 2.780 35 T HA 0.265 4.615 4.350 -0.000 0.000 0.294 35 T C 0.150 174.831 174.700 -0.031 0.000 0.949 35 T CA 0.086 62.179 62.100 -0.010 0.000 1.074 35 T CB 0.945 69.818 68.868 0.008 0.000 0.910 35 T HN -0.076 nan 8.240 nan 0.000 0.501 36 K N 2.698 123.078 120.400 -0.034 0.000 2.426 36 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 36 K C -1.314 175.256 176.600 -0.050 0.000 0.936 36 K CA -0.758 55.493 56.287 -0.061 0.000 0.801 36 K CB 2.245 34.700 32.500 -0.076 0.000 1.139 36 K HN 0.283 nan 8.250 nan 0.000 0.424 37 V N 4.226 124.109 119.914 -0.051 0.000 2.709 37 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 37 V C -0.391 175.676 176.094 -0.045 0.000 1.062 37 V CA -0.898 61.388 62.300 -0.023 0.000 0.901 37 V CB 2.032 33.877 31.823 0.036 0.000 1.003 37 V HN 0.675 nan 8.190 nan 0.000 0.425 38 I N 3.378 123.934 120.570 -0.024 0.000 2.304 38 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 38 I C -0.525 175.623 176.117 0.051 0.000 1.018 38 I CA -0.050 61.250 61.300 0.000 0.000 1.260 38 I CB 0.940 38.982 38.000 0.069 0.000 1.390 38 I HN 0.543 nan 8.210 nan 0.000 0.475 39 C N 5.490 124.828 119.300 0.063 0.000 2.271 39 C HA 0.396 4.856 4.460 -0.000 0.000 0.323 39 C C 0.169 175.213 174.990 0.089 0.000 1.245 39 C CA -0.858 58.210 59.018 0.083 0.000 1.548 39 C CB -0.700 27.093 27.740 0.087 0.000 2.214 39 C HN 0.716 nan 8.230 nan 0.000 0.477 40 N N 1.154 119.911 118.700 0.096 0.000 2.321 40 N HA 0.675 5.415 4.740 -0.000 0.000 0.299 40 N C -0.746 174.823 175.510 0.097 0.000 1.048 40 N CA -0.254 52.855 53.050 0.097 0.000 0.836 40 N CB 1.597 40.146 38.487 0.104 0.000 1.269 40 N HN 0.789 nan 8.380 nan 0.000 0.486 41 A N 1.424 124.293 122.820 0.082 0.000 2.303 41 A HA 0.644 4.964 4.320 -0.000 0.000 0.320 41 A C -0.685 176.959 177.584 0.099 0.000 1.192 41 A CA -0.497 51.589 52.037 0.082 0.000 0.821 41 A CB 0.787 19.808 19.000 0.035 0.000 1.188 41 A HN 0.501 nan 8.150 nan 0.000 0.492 42 S N 1.057 116.848 115.700 0.152 0.000 2.561 42 S HA 0.558 5.027 4.470 -0.000 0.000 0.303 42 S C -0.148 174.576 174.600 0.206 0.000 1.110 42 S CA -0.509 57.788 58.200 0.162 0.000 1.034 42 S CB 1.525 64.822 63.200 0.162 0.000 1.010 42 S HN 0.610 nan 8.310 nan 0.000 0.482 43 V N 2.526 122.526 119.914 0.143 0.000 2.863 43 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 43 V C 0.221 176.417 176.094 0.170 0.000 1.061 43 V CA -0.447 61.936 62.300 0.138 0.000 1.024 43 V CB 1.482 33.352 31.823 0.078 0.000 1.049 43 V HN 0.943 nan 8.190 nan 0.000 0.471 44 E N 1.370 121.677 120.200 0.178 0.000 2.558 44 E HA 0.104 4.454 4.350 -0.000 0.000 0.345 44 E C -1.581 175.105 176.600 0.145 0.000 0.928 44 E CA -0.614 55.893 56.400 0.178 0.000 0.774 44 E CB 0.823 30.698 29.700 0.293 0.000 1.462 44 E HN 0.822 nan 8.360 nan 0.000 0.387 45 D N 4.967 125.423 120.400 0.093 0.000 2.419 45 D HA 0.015 4.655 4.640 -0.000 0.000 0.281 45 D C 0.167 176.512 176.300 0.075 0.000 1.398 45 D CA 0.709 54.752 54.000 0.071 0.000 1.047 45 D CB 0.151 40.980 40.800 0.048 0.000 1.115 45 D HN 0.279 nan 8.370 nan 0.000 0.540 46 R N 0.754 121.304 120.500 0.082 0.000 3.231 46 R HA 0.285 4.625 4.340 -0.000 0.000 0.279 46 R C -1.834 174.504 176.300 0.063 0.000 0.990 46 R CA -0.602 55.541 56.100 0.072 0.000 0.879 46 R CB 1.171 31.532 30.300 0.101 0.000 1.289 46 R HN 0.204 nan 8.270 nan 0.000 0.529 47 V N -0.650 119.273 119.914 0.015 0.000 3.188 47 V HA 0.751 4.871 4.120 -0.000 0.000 0.305 47 V C -2.660 173.357 176.094 -0.129 0.000 1.232 47 V CA -1.922 60.350 62.300 -0.046 0.000 1.043 47 V CB 1.971 33.757 31.823 -0.062 0.000 1.068 47 V HN 0.597 nan 8.190 nan 0.000 0.439 48 P HA 0.289 nan 4.420 nan 0.000 0.291 48 P C -2.040 174.991 177.300 -0.447 0.000 1.287 48 P CA -0.615 62.233 63.100 -0.420 0.000 0.767 48 P CB -0.178 31.069 31.700 -0.755 0.000 1.290 49 P HA -0.154 nan 4.420 nan 0.000 0.215 49 P C 0.983 178.126 177.300 -0.262 0.000 1.157 49 P CA 1.908 64.807 63.100 -0.335 0.000 0.868 49 P CB -0.483 31.055 31.700 -0.270 0.000 0.788 50 F N -1.448 118.414 119.950 -0.147 0.000 2.754 50 F HA 0.294 4.821 4.527 -0.000 0.000 0.303 50 F C 1.238 176.936 175.800 -0.169 0.000 1.196 50 F CA -0.141 57.768 58.000 -0.152 0.000 1.416 50 F CB -1.451 37.450 39.000 -0.166 0.000 1.092 50 F HN -0.197 nan 8.300 nan 0.000 0.541 51 L N 0.422 121.639 121.223 -0.010 0.000 3.184 51 L HA 0.298 4.637 4.340 -0.000 0.000 0.283 51 L C 0.347 177.205 176.870 -0.019 0.000 1.218 51 L CA -0.496 54.341 54.840 -0.004 0.000 1.028 51 L CB -0.088 41.933 42.059 -0.063 0.000 1.400 51 L HN -0.131 nan 8.230 nan 0.000 0.591 52 R N 1.647 122.132 120.500 -0.026 0.000 2.473 52 R HA 0.096 4.436 4.340 -0.000 0.000 0.315 52 R C 1.283 177.581 176.300 -0.003 0.000 0.972 52 R CA 0.638 56.726 56.100 -0.019 0.000 1.047 52 R CB -0.634 29.654 30.300 -0.020 0.000 0.932 52 R HN 0.414 nan 8.270 nan 0.000 0.411 53 G N 2.298 111.098 108.800 -0.000 0.000 2.200 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 53 G C 0.997 175.902 174.900 0.009 0.000 0.993 53 G CA 0.713 45.816 45.100 0.005 0.000 0.701 53 G HN 0.750 nan 8.290 nan 0.000 0.524 54 G N -0.307 108.500 108.800 0.011 0.000 2.848 54 G HA2 0.451 4.411 3.960 -0.000 0.000 0.208 54 G HA3 0.451 4.411 3.960 -0.000 0.000 0.208 54 G C 1.740 176.652 174.900 0.020 0.000 1.152 54 G CA 1.400 46.509 45.100 0.016 0.000 0.789 54 G HN 1.919 nan 8.290 nan 0.000 0.531 55 G N -0.227 108.585 108.800 0.021 0.000 2.180 55 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 55 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 55 G C 0.406 175.327 174.900 0.036 0.000 0.989 55 G CA 0.757 45.871 45.100 0.025 0.000 0.692 55 G HN 0.584 nan 8.290 nan 0.000 0.526 56 K N 0.407 120.835 120.400 0.045 0.000 2.182 56 K HA 0.570 4.890 4.320 -0.000 0.000 0.262 56 K C 0.743 177.401 176.600 0.098 0.000 0.957 56 K CA -0.159 56.170 56.287 0.071 0.000 0.842 56 K CB 1.911 34.457 32.500 0.076 0.000 1.099 56 K HN 0.201 nan 8.250 nan 0.000 0.438 57 G N 1.381 110.255 108.800 0.124 0.000 2.522 57 G HA2 0.298 4.258 3.960 -0.000 0.000 0.304 57 G HA3 0.298 4.258 3.960 -0.000 0.000 0.304 57 G C -1.370 173.717 174.900 0.311 0.000 1.210 57 G CA -0.629 44.564 45.100 0.155 0.000 0.960 57 G HN 0.639 nan 8.290 nan 0.000 0.497 58 W N -0.512 120.760 121.300 -0.045 0.000 2.992 58 W HA 0.698 5.358 4.660 -0.000 0.000 0.342 58 W C -1.513 174.932 176.519 -0.124 0.000 1.176 58 W CA -0.923 56.379 57.345 -0.071 0.000 1.118 58 W CB 1.902 31.304 29.460 -0.096 0.000 1.457 58 W HN 0.223 nan 8.180 nan 0.000 0.573 59 I N 3.314 123.425 120.570 -0.765 0.000 2.563 59 I HA 0.149 4.318 4.170 -0.000 0.000 0.285 59 I C -0.375 175.220 176.117 -0.870 0.000 1.123 59 I CA -0.197 60.712 61.300 -0.652 0.000 1.059 59 I CB 2.248 39.982 38.000 -0.443 0.000 1.229 59 I HN 0.108 nan 8.210 nan 0.000 0.442 60 T N 4.458 118.642 114.554 -0.617 0.000 2.924 60 T HA 0.910 5.260 4.350 -0.000 0.000 0.291 60 T C -1.142 173.441 174.700 -0.195 0.000 1.045 60 T CA -0.411 61.433 62.100 -0.427 0.000 1.015 60 T CB 1.931 70.558 68.868 -0.402 0.000 1.103 60 T HN 0.682 nan 8.240 nan 0.000 0.496 61 A N 2.453 125.245 122.820 -0.046 0.000 2.515 61 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 61 A C -1.162 176.511 177.584 0.148 0.000 1.059 61 A CA -0.714 51.367 52.037 0.073 0.000 0.698 61 A CB 1.482 20.507 19.000 0.042 0.000 1.289 61 A HN 0.759 nan 8.150 nan 0.000 0.404 62 E N 0.363 120.684 120.200 0.201 0.000 2.238 62 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 62 E C -2.013 174.725 176.600 0.230 0.000 0.887 62 E CA -0.460 56.066 56.400 0.209 0.000 0.769 62 E CB 2.669 32.493 29.700 0.206 0.000 1.187 62 E HN 0.611 nan 8.360 nan 0.000 0.416 63 Y N 1.354 121.697 120.300 0.073 0.000 2.442 63 Y HA 0.430 4.980 4.550 -0.000 0.000 0.344 63 Y C -1.038 174.893 175.900 0.051 0.000 0.976 63 Y CA -0.510 57.626 58.100 0.059 0.000 1.040 63 Y CB 1.548 40.038 38.460 0.050 0.000 1.228 63 Y HN 0.541 nan 8.280 nan 0.000 0.451 64 S N 5.921 121.341 115.700 -0.466 0.000 2.627 64 S HA 0.731 5.200 4.470 -0.000 0.000 0.283 64 S C -1.376 172.881 174.600 -0.572 0.000 1.127 64 S CA -1.052 56.922 58.200 -0.377 0.000 0.863 64 S CB 2.012 65.128 63.200 -0.140 0.000 1.121 64 S HN 0.875 nan 8.310 nan 0.000 0.479 65 M N 2.698 122.109 119.600 -0.315 0.000 2.093 65 M HA 0.476 4.956 4.480 -0.000 0.000 0.297 65 M C -1.476 174.757 176.300 -0.112 0.000 0.938 65 M CA -0.691 54.474 55.300 -0.225 0.000 0.920 65 M CB 1.062 33.583 32.600 -0.132 0.000 1.517 65 M HN 0.758 nan 8.290 nan 0.000 0.427 66 L N 7.576 128.744 121.223 -0.092 0.000 2.559 66 L HA 0.073 4.412 4.340 -0.000 0.000 0.282 66 L C -1.166 175.679 176.870 -0.042 0.000 1.232 66 L CA -1.051 53.757 54.840 -0.054 0.000 0.885 66 L CB 0.012 42.047 42.059 -0.040 0.000 1.131 66 L HN 0.598 nan 8.230 nan 0.000 0.498 67 P HA -0.246 nan 4.420 nan 0.000 0.219 67 P C 0.881 178.164 177.300 -0.027 0.000 1.158 67 P CA 1.587 64.674 63.100 -0.023 0.000 0.895 67 P CB 0.136 31.827 31.700 -0.016 0.000 0.792 68 R N -0.656 119.827 120.500 -0.028 0.000 2.831 68 R HA 0.447 4.787 4.340 -0.000 0.000 0.337 68 R C 1.400 177.677 176.300 -0.038 0.000 1.200 68 R CA 0.030 56.111 56.100 -0.032 0.000 1.088 68 R CB -1.262 29.024 30.300 -0.024 0.000 1.397 68 R HN 0.041 nan 8.270 nan 0.000 0.581 69 A N -1.007 121.786 122.820 -0.044 0.000 2.021 69 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 69 A C 1.171 178.717 177.584 -0.064 0.000 1.163 69 A CA 1.055 53.063 52.037 -0.048 0.000 0.676 69 A CB -0.092 18.877 19.000 -0.051 0.000 0.818 69 A HN 0.396 nan 8.150 nan 0.000 0.453 70 T N -2.219 112.288 114.554 -0.079 0.000 2.918 70 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 70 T C 1.005 175.627 174.700 -0.131 0.000 1.001 70 T CA 0.066 62.088 62.100 -0.131 0.000 1.041 70 T CB 0.980 69.769 68.868 -0.133 0.000 1.028 70 T HN 0.231 nan 8.240 nan 0.000 0.511 71 N N 1.166 119.750 118.700 -0.193 0.000 2.192 71 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 71 N C 0.313 175.768 175.510 -0.091 0.000 1.013 71 N CA 1.376 54.341 53.050 -0.141 0.000 0.863 71 N CB -0.096 38.282 38.487 -0.182 0.000 0.990 71 N HN 0.576 nan 8.380 nan 0.000 0.430 72 Q N 0.016 119.759 119.800 -0.095 0.000 2.337 72 Q HA 0.337 4.677 4.340 -0.000 0.000 0.266 72 Q C -1.200 174.774 176.000 -0.045 0.000 1.023 72 Q CA -0.633 55.139 55.803 -0.052 0.000 0.829 72 Q CB 1.334 30.051 28.738 -0.036 0.000 1.306 72 Q HN 0.085 nan 8.270 nan 0.000 0.449 73 R N 1.835 122.318 120.500 -0.029 0.000 2.399 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.324 73 R C -0.491 175.800 176.300 -0.015 0.000 1.030 73 R CA 0.309 56.396 56.100 -0.023 0.000 0.984 73 R CB -0.061 30.230 30.300 -0.016 0.000 0.961 73 R HN 0.790 nan 8.270 nan 0.000 0.433 74 T N 1.909 116.454 114.554 -0.015 0.000 2.889 74 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 74 T C 0.919 175.619 174.700 -0.001 0.000 0.995 74 T CA -0.785 61.312 62.100 -0.004 0.000 1.092 74 T CB 0.920 69.788 68.868 0.000 0.000 0.954 74 T HN 0.420 nan 8.240 nan 0.000 0.506 75 I N 2.574 123.147 120.570 0.006 0.000 2.752 75 I HA 0.023 4.192 4.170 -0.000 0.000 0.289 75 I C 1.432 177.553 176.117 0.007 0.000 1.197 75 I CA -0.120 61.184 61.300 0.007 0.000 1.432 75 I CB 0.319 38.325 38.000 0.011 0.000 1.359 75 I HN 0.663 nan 8.210 nan 0.000 0.571 76 R N 5.139 125.641 120.500 0.004 0.000 2.538 76 R HA -0.095 4.245 4.340 -0.000 0.000 0.282 76 R C 1.114 177.420 176.300 0.010 0.000 1.009 76 R CA 0.109 56.211 56.100 0.003 0.000 1.063 76 R CB 0.455 30.756 30.300 0.001 0.000 0.945 76 R HN 0.636 nan 8.270 nan 0.000 0.414 77 E N 1.541 121.749 120.200 0.013 0.000 2.160 77 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 77 E C 1.193 177.806 176.600 0.021 0.000 0.991 77 E CA 1.970 58.383 56.400 0.023 0.000 0.810 77 E CB 0.238 29.957 29.700 0.031 0.000 0.742 77 E HN 0.711 nan 8.360 nan 0.000 0.466 78 S N -0.251 115.458 115.700 0.015 0.000 2.383 78 S HA -0.127 4.342 4.470 -0.000 0.000 0.227 78 S C 2.062 176.669 174.600 0.012 0.000 1.026 78 S CA 0.949 59.157 58.200 0.013 0.000 0.981 78 S CB -0.152 63.053 63.200 0.008 0.000 0.818 78 S HN 0.186 nan 8.310 nan 0.000 0.472 79 S N 1.282 116.988 115.700 0.011 0.000 2.365 79 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 79 S C 0.955 175.563 174.600 0.012 0.000 1.039 79 S CA 1.160 59.366 58.200 0.010 0.000 1.033 79 S CB -0.164 63.041 63.200 0.008 0.000 0.887 79 S HN 0.377 nan 8.310 nan 0.000 0.447 80 K N 1.193 121.603 120.400 0.016 0.000 2.270 80 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 80 K C 1.152 177.764 176.600 0.019 0.000 1.023 80 K CA 0.075 56.373 56.287 0.018 0.000 0.955 80 K CB 0.733 33.247 32.500 0.022 0.000 0.975 80 K HN 0.293 nan 8.250 nan 0.000 0.471 81 G N 2.585 111.396 108.800 0.019 0.000 2.807 81 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.207 81 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.207 81 G C 0.250 175.164 174.900 0.024 0.000 1.151 81 G CA 0.540 45.652 45.100 0.019 0.000 0.800 81 G HN 0.608 nan 8.290 nan 0.000 0.523 82 K N -0.952 119.464 120.400 0.027 0.000 2.533 82 K HA 0.549 4.869 4.320 -0.000 0.000 0.272 82 K C -1.312 175.311 176.600 0.039 0.000 0.985 82 K CA -1.159 55.148 56.287 0.033 0.000 0.876 82 K CB 1.305 33.824 32.500 0.032 0.000 1.452 82 K HN -0.093 nan 8.250 nan 0.000 0.439 83 I N 2.624 123.222 120.570 0.046 0.000 2.395 83 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 83 I C 0.847 176.998 176.117 0.057 0.000 1.023 83 I CA -0.271 61.063 61.300 0.057 0.000 1.350 83 I CB 1.688 39.729 38.000 0.068 0.000 1.409 83 I HN 0.871 nan 8.210 nan 0.000 0.507 84 S N 4.455 120.192 115.700 0.062 0.000 2.587 84 S HA 0.114 4.584 4.470 -0.000 0.000 0.260 84 S C 1.317 175.952 174.600 0.059 0.000 1.353 84 S CA -0.060 58.175 58.200 0.059 0.000 0.995 84 S CB 1.168 64.407 63.200 0.064 0.000 0.912 84 S HN 0.821 nan 8.310 nan 0.000 0.568 85 G N 0.707 109.536 108.800 0.049 0.000 2.414 85 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 85 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 85 G C 1.564 176.487 174.900 0.039 0.000 1.188 85 G CA 0.543 45.667 45.100 0.041 0.000 0.783 85 G HN 0.760 nan 8.290 nan 0.000 0.537 86 R N -0.245 120.281 120.500 0.044 0.000 2.115 86 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 86 R C 2.927 179.243 176.300 0.025 0.000 1.133 86 R CA 2.136 58.254 56.100 0.031 0.000 0.935 86 R CB -0.933 29.402 30.300 0.059 0.000 0.853 86 R HN 0.326 nan 8.270 nan 0.000 0.433 87 T N 1.045 115.660 114.554 0.101 0.000 2.653 87 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 87 T C 1.684 176.433 174.700 0.083 0.000 1.035 87 T CA 1.843 64.041 62.100 0.164 0.000 1.154 87 T CB -0.237 68.754 68.868 0.205 0.000 0.862 87 T HN 0.133 nan 8.240 nan 0.000 0.441 88 M N 1.239 120.879 119.600 0.066 0.000 2.065 88 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 88 M C 2.209 178.522 176.300 0.021 0.000 1.071 88 M CA 1.721 57.053 55.300 0.052 0.000 1.109 88 M CB -0.613 32.016 32.600 0.050 0.000 1.313 88 M HN 0.244 nan 8.290 nan 0.000 0.408 89 E N -0.436 119.766 120.200 0.003 0.000 2.097 89 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 89 E C 1.907 178.473 176.600 -0.056 0.000 1.000 89 E CA 1.875 58.264 56.400 -0.018 0.000 0.804 89 E CB -0.252 29.436 29.700 -0.020 0.000 0.740 89 E HN 0.627 nan 8.360 nan 0.000 0.454 90 I N 0.209 120.712 120.570 -0.112 0.000 2.333 90 I HA -0.232 3.937 4.170 -0.000 0.000 0.246 90 I C 2.551 178.580 176.117 -0.146 0.000 1.106 90 I CA 0.814 61.982 61.300 -0.219 0.000 1.411 90 I CB -0.295 37.376 38.000 -0.549 0.000 1.082 90 I HN 0.151 nan 8.210 nan 0.000 0.420 91 Q N 0.714 120.481 119.800 -0.056 0.000 2.112 91 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 91 Q C 2.385 178.389 176.000 0.008 0.000 0.987 91 Q CA 1.621 57.440 55.803 0.027 0.000 0.858 91 Q CB -0.121 28.671 28.738 0.091 0.000 0.905 91 Q HN 0.486 nan 8.270 nan 0.000 0.420 92 R N 0.334 120.837 120.500 0.005 0.000 2.075 92 R HA -0.089 4.250 4.340 -0.000 0.000 0.232 92 R C 2.419 178.706 176.300 -0.022 0.000 1.126 92 R CA 0.910 57.013 56.100 0.005 0.000 0.963 92 R CB -0.586 29.727 30.300 0.021 0.000 0.858 92 R HN 0.293 nan 8.270 nan 0.000 0.435 93 L N 1.271 122.474 121.223 -0.034 0.000 2.012 93 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 93 L C 2.302 179.147 176.870 -0.042 0.000 1.073 93 L CA 1.564 56.380 54.840 -0.041 0.000 0.748 93 L CB -0.196 41.830 42.059 -0.057 0.000 0.891 93 L HN 0.180 nan 8.230 nan 0.000 0.431 94 I N -0.467 120.078 120.570 -0.042 0.000 2.226 94 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 94 I C 2.579 178.669 176.117 -0.046 0.000 1.100 94 I CA 1.337 62.622 61.300 -0.025 0.000 1.374 94 I CB -0.963 37.040 38.000 0.005 0.000 1.057 94 I HN 0.370 nan 8.210 nan 0.000 0.413 95 G N 0.475 109.231 108.800 -0.073 0.000 2.404 95 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 95 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 95 G C 1.789 176.584 174.900 -0.175 0.000 1.174 95 G CA 0.489 45.495 45.100 -0.156 0.000 0.780 95 G HN 0.243 nan 8.290 nan 0.000 0.537 96 R N 0.544 120.975 120.500 -0.115 0.000 2.083 96 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 96 R C 2.872 179.126 176.300 -0.076 0.000 1.137 96 R CA 1.627 57.674 56.100 -0.090 0.000 0.951 96 R CB -0.424 29.851 30.300 -0.042 0.000 0.851 96 R HN 0.303 nan 8.270 nan 0.000 0.434 97 A N 1.140 123.926 122.820 -0.057 0.000 1.851 97 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 97 A C 2.260 179.818 177.584 -0.043 0.000 1.195 97 A CA 1.399 53.411 52.037 -0.041 0.000 0.622 97 A CB -0.738 18.245 19.000 -0.027 0.000 0.831 97 A HN 0.350 nan 8.150 nan 0.000 0.444 98 L N -0.993 120.206 121.223 -0.038 0.000 2.042 98 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 98 L C 2.878 179.723 176.870 -0.042 0.000 1.076 98 L CA 1.625 56.461 54.840 -0.007 0.000 0.749 98 L CB -0.505 41.550 42.059 -0.007 0.000 0.893 98 L HN 0.384 nan 8.230 nan 0.000 0.432 99 R N -0.119 120.313 120.500 -0.114 0.000 2.127 99 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 99 R C 2.245 178.510 176.300 -0.059 0.000 1.134 99 R CA 1.198 57.222 56.100 -0.125 0.000 0.975 99 R CB -0.485 29.685 30.300 -0.217 0.000 0.865 99 R HN 0.356 nan 8.270 nan 0.000 0.447 100 A N 0.906 123.697 122.820 -0.047 0.000 2.178 100 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 100 A C 1.724 179.293 177.584 -0.026 0.000 1.157 100 A CA 1.349 53.369 52.037 -0.029 0.000 0.689 100 A CB -0.065 18.918 19.000 -0.028 0.000 0.787 100 A HN 0.255 nan 8.150 nan 0.000 0.465 101 V N -4.025 115.877 119.914 -0.020 0.000 2.991 101 V HA 0.520 4.639 4.120 -0.000 0.000 0.355 101 V C -0.447 175.658 176.094 0.018 0.000 1.384 101 V CA -0.464 61.829 62.300 -0.012 0.000 1.171 101 V CB 0.001 31.802 31.823 -0.037 0.000 1.190 101 V HN -0.017 nan 8.190 nan 0.000 0.540 102 V N 0.677 120.595 119.914 0.007 0.000 2.623 102 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 102 V C -0.769 175.327 176.094 0.004 0.000 1.054 102 V CA -0.324 61.980 62.300 0.006 0.000 0.882 102 V CB 1.959 33.782 31.823 -0.001 0.000 1.002 102 V HN 0.396 nan 8.190 nan 0.000 0.424 103 D N 4.481 124.884 120.400 0.004 0.000 2.455 103 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 103 D C 1.272 177.586 176.300 0.023 0.000 1.224 103 D CA 0.090 54.097 54.000 0.012 0.000 0.999 103 D CB 0.831 41.634 40.800 0.005 0.000 1.072 103 D HN 0.518 nan 8.370 nan 0.000 0.514 104 L N 2.434 123.681 121.223 0.041 0.000 2.263 104 L HA -0.196 4.143 4.340 -0.000 0.000 0.216 104 L C 2.190 179.098 176.870 0.064 0.000 1.111 104 L CA 1.058 55.939 54.840 0.068 0.000 0.773 104 L CB -0.138 41.996 42.059 0.125 0.000 0.906 104 L HN 0.442 nan 8.230 nan 0.000 0.439 105 E N 0.536 120.764 120.200 0.047 0.000 2.033 105 E HA -0.181 4.168 4.350 -0.000 0.000 0.189 105 E C 2.102 178.719 176.600 0.027 0.000 0.979 105 E CA 0.815 57.237 56.400 0.037 0.000 0.802 105 E CB 0.163 29.880 29.700 0.028 0.000 0.763 105 E HN 0.307 nan 8.360 nan 0.000 0.449 106 K N 0.285 120.697 120.400 0.019 0.000 2.280 106 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 106 K C 2.113 178.721 176.600 0.013 0.000 1.047 106 K CA 0.698 56.992 56.287 0.012 0.000 0.942 106 K CB -0.089 32.413 32.500 0.004 0.000 0.739 106 K HN 0.165 nan 8.250 nan 0.000 0.457 107 L N -0.165 121.069 121.223 0.019 0.000 2.093 107 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 107 L C 0.795 177.681 176.870 0.026 0.000 1.085 107 L CA 1.898 56.749 54.840 0.019 0.000 0.755 107 L CB -0.207 41.866 42.059 0.024 0.000 0.904 107 L HN 0.309 nan 8.230 nan 0.000 0.435 108 G N -0.797 108.023 108.800 0.033 0.000 2.422 108 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.607 108 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.607 108 G C -0.136 174.791 174.900 0.045 0.000 1.270 108 G CA -0.033 45.087 45.100 0.033 0.000 0.992 108 G HN 0.184 nan 8.290 nan 0.000 0.499 109 E N 0.283 120.507 120.200 0.040 0.000 2.335 109 E HA 0.145 4.494 4.350 -0.000 0.000 0.191 109 E C 1.436 178.067 176.600 0.052 0.000 1.077 109 E CA -0.093 56.334 56.400 0.044 0.000 1.010 109 E CB -0.155 29.563 29.700 0.030 0.000 1.141 109 E HN 0.561 nan 8.360 nan 0.000 0.452 110 R N -0.952 119.582 120.500 0.057 0.000 2.541 110 R HA 0.426 4.766 4.340 -0.000 0.000 0.263 110 R C -0.201 176.145 176.300 0.077 0.000 1.112 110 R CA -0.586 55.553 56.100 0.065 0.000 1.170 110 R CB 0.927 31.261 30.300 0.057 0.000 1.167 110 R HN -0.144 nan 8.270 nan 0.000 0.582 111 T N 0.539 115.142 114.554 0.081 0.000 2.881 111 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 111 T C -0.743 173.951 174.700 -0.010 0.000 1.000 111 T CA -0.762 61.357 62.100 0.032 0.000 0.978 111 T CB 0.746 69.621 68.868 0.012 0.000 0.997 111 T HN 0.469 nan 8.240 nan 0.000 0.443 112 I N 4.566 125.075 120.570 -0.101 0.000 2.312 112 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 112 I C -0.795 175.229 176.117 -0.156 0.000 1.008 112 I CA -0.751 60.514 61.300 -0.057 0.000 1.226 112 I CB 1.104 39.074 38.000 -0.050 0.000 1.371 112 I HN 0.587 nan 8.210 nan 0.000 0.468 113 W N 7.243 128.556 121.300 0.022 0.000 2.335 113 W HA 0.451 5.111 4.660 -0.000 0.000 0.307 113 W C -0.390 176.141 176.519 0.020 0.000 1.117 113 W CA -0.485 56.875 57.345 0.025 0.000 1.228 113 W CB 0.850 30.332 29.460 0.036 0.000 1.240 113 W HN 0.152 nan 8.180 nan 0.000 0.468 114 I N 4.452 125.141 120.570 0.198 0.000 2.339 114 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 114 I C -0.425 175.797 176.117 0.175 0.000 0.994 114 I CA -0.980 60.406 61.300 0.143 0.000 1.191 114 I CB 1.091 39.135 38.000 0.073 0.000 1.343 114 I HN 0.359 nan 8.210 nan 0.000 0.458 115 D N 6.151 126.645 120.400 0.156 0.000 2.440 115 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 115 D C -0.870 175.498 176.300 0.114 0.000 1.084 115 D CA -0.059 54.025 54.000 0.139 0.000 0.843 115 D CB 2.045 42.914 40.800 0.115 0.000 1.097 115 D HN 0.387 nan 8.370 nan 0.000 0.531 116 C N 2.901 122.276 119.300 0.125 0.000 2.225 116 C HA 0.294 4.753 4.460 -0.000 0.000 0.323 116 C C -0.088 174.908 174.990 0.010 0.000 1.164 116 C CA -0.929 58.158 59.018 0.115 0.000 1.565 116 C CB -0.106 27.765 27.740 0.219 0.000 2.124 116 C HN 0.395 nan 8.230 nan 0.000 0.461 117 D N 2.814 123.201 120.400 -0.023 0.000 2.414 117 D HA 0.217 4.857 4.640 -0.000 0.000 0.232 117 D C -0.395 175.847 176.300 -0.098 0.000 1.070 117 D CA -0.085 53.855 54.000 -0.101 0.000 0.839 117 D CB 2.181 42.957 40.800 -0.040 0.000 1.079 117 D HN 0.226 nan 8.370 nan 0.000 0.521 118 V N 4.046 123.853 119.914 -0.179 0.000 2.439 118 V HA 0.050 4.170 4.120 -0.000 0.000 0.271 118 V C 1.778 177.827 176.094 -0.076 0.000 1.040 118 V CA -0.085 62.152 62.300 -0.106 0.000 1.002 118 V CB 0.546 32.302 31.823 -0.112 0.000 1.000 118 V HN 0.499 nan 8.190 nan 0.000 0.477 119 I N 1.490 122.033 120.570 -0.045 0.000 3.645 119 I HA 0.324 4.494 4.170 -0.000 0.000 0.300 119 I C 0.748 176.847 176.117 -0.029 0.000 1.260 119 I CA 0.554 61.837 61.300 -0.028 0.000 1.365 119 I CB 0.294 38.291 38.000 -0.004 0.000 1.077 119 I HN 0.615 nan 8.210 nan 0.000 0.439 120 Q N 1.894 121.675 119.800 -0.032 0.000 2.275 120 Q HA 0.683 5.023 4.340 -0.000 0.000 0.258 120 Q C -1.686 174.299 176.000 -0.024 0.000 0.960 120 Q CA -0.532 55.254 55.803 -0.030 0.000 0.801 120 Q CB 2.392 31.114 28.738 -0.027 0.000 1.302 120 Q HN 0.430 nan 8.270 nan 0.000 0.433 121 A N 2.948 125.750 122.820 -0.029 0.000 2.318 121 A HA 0.570 4.890 4.320 -0.000 0.000 0.324 121 A C -0.678 176.896 177.584 -0.016 0.000 1.170 121 A CA -0.338 51.692 52.037 -0.011 0.000 0.810 121 A CB 1.079 20.074 19.000 -0.008 0.000 1.198 121 A HN 0.760 nan 8.150 nan 0.000 0.484 122 D N 1.242 121.662 120.400 0.032 0.000 3.118 122 D HA 0.427 5.067 4.640 -0.000 0.000 0.352 122 D C 0.129 176.502 176.300 0.122 0.000 1.498 122 D CA 1.081 55.124 54.000 0.072 0.000 0.759 122 D CB -0.065 40.761 40.800 0.042 0.000 1.251 122 D HN 1.562 nan 8.370 nan 0.000 0.504 123 G N -0.643 108.247 108.800 0.150 0.000 2.719 123 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 123 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 123 G C 0.725 175.669 174.900 0.074 0.000 1.201 123 G CA -0.113 45.063 45.100 0.126 0.000 0.768 123 G HN 1.187 nan 8.290 nan 0.000 0.629 124 G N 0.206 109.041 108.800 0.058 0.000 2.323 124 G HA2 0.065 4.025 3.960 -0.000 0.000 0.292 124 G HA3 0.065 4.025 3.960 -0.000 0.000 0.292 124 G C 1.411 176.345 174.900 0.056 0.000 1.040 124 G CA 1.698 46.821 45.100 0.039 0.000 0.942 124 G HN 2.605 nan 8.290 nan 0.000 0.506 125 T N -2.746 111.861 114.554 0.088 0.000 2.978 125 T HA 0.037 4.387 4.350 -0.000 0.000 0.262 125 T C 2.121 176.903 174.700 0.137 0.000 1.063 125 T CA 1.272 63.452 62.100 0.134 0.000 1.140 125 T CB -0.010 68.980 68.868 0.203 0.000 0.886 125 T HN 0.575 nan 8.240 nan 0.000 0.470 126 R N 1.610 122.143 120.500 0.056 0.000 2.080 126 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 126 R C 2.628 178.926 176.300 -0.002 0.000 1.137 126 R CA 2.377 58.451 56.100 -0.043 0.000 0.943 126 R CB -0.928 29.321 30.300 -0.085 0.000 0.846 126 R HN 0.632 nan 8.270 nan 0.000 0.431 127 T N -1.582 112.980 114.554 0.013 0.000 2.770 127 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 127 T C 2.122 176.852 174.700 0.049 0.000 1.039 127 T CA 0.849 62.962 62.100 0.021 0.000 1.142 127 T CB -0.526 68.349 68.868 0.012 0.000 0.868 127 T HN 0.336 nan 8.240 nan 0.000 0.435 128 A N 1.831 124.685 122.820 0.058 0.000 1.948 128 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 128 A C 2.679 180.327 177.584 0.106 0.000 1.177 128 A CA 2.216 54.298 52.037 0.074 0.000 0.636 128 A CB -1.259 17.776 19.000 0.057 0.000 0.815 128 A HN 0.540 nan 8.150 nan 0.000 0.449 129 S N -0.295 115.473 115.700 0.113 0.000 2.356 129 S HA -0.113 4.356 4.470 -0.000 0.000 0.223 129 S C 1.821 176.493 174.600 0.120 0.000 1.032 129 S CA 1.471 59.753 58.200 0.137 0.000 1.005 129 S CB -0.483 62.827 63.200 0.184 0.000 0.867 129 S HN 0.569 nan 8.310 nan 0.000 0.449 130 I N 1.419 122.043 120.570 0.091 0.000 2.163 130 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 130 I C 2.527 178.716 176.117 0.122 0.000 1.085 130 I CA 1.240 62.590 61.300 0.084 0.000 1.347 130 I CB -1.009 37.015 38.000 0.041 0.000 1.044 130 I HN 0.281 nan 8.210 nan 0.000 0.408 131 T N 0.462 115.090 114.554 0.123 0.000 2.665 131 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 131 T C 1.827 176.661 174.700 0.224 0.000 1.035 131 T CA 1.729 63.930 62.100 0.168 0.000 1.151 131 T CB -0.721 68.262 68.868 0.192 0.000 0.862 131 T HN 0.610 nan 8.240 nan 0.000 0.438 132 G N 0.459 109.391 108.800 0.220 0.000 2.494 132 G HA2 0.174 4.134 3.960 -0.000 0.000 0.216 132 G HA3 0.174 4.134 3.960 -0.000 0.000 0.216 132 G C 1.786 176.764 174.900 0.131 0.000 1.140 132 G CA 0.672 45.889 45.100 0.196 0.000 0.801 132 G HN 0.567 nan 8.290 nan 0.000 0.536 133 A N 0.527 123.431 122.820 0.141 0.000 1.972 133 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 133 A C 2.039 179.696 177.584 0.122 0.000 1.169 133 A CA 1.384 53.491 52.037 0.116 0.000 0.635 133 A CB -0.466 18.602 19.000 0.114 0.000 0.810 133 A HN 0.366 nan 8.150 nan 0.000 0.446 134 F N 0.494 120.451 119.950 0.013 0.000 2.039 134 F HA -0.113 4.414 4.527 -0.000 0.000 0.294 134 F C 1.965 177.758 175.800 -0.011 0.000 1.130 134 F CA 1.629 59.631 58.000 0.003 0.000 1.189 134 F CB -0.660 38.354 39.000 0.023 0.000 0.983 134 F HN 0.138 nan 8.300 nan 0.000 0.471 135 L N 0.164 121.339 121.223 -0.080 0.000 2.034 135 L HA -0.360 3.980 4.340 -0.000 0.000 0.217 135 L C 2.747 179.489 176.870 -0.213 0.000 1.077 135 L CA 1.642 56.345 54.840 -0.228 0.000 0.769 135 L CB -1.278 40.639 42.059 -0.236 0.000 0.890 135 L HN 0.358 nan 8.230 nan 0.000 0.435 136 A N -0.597 122.159 122.820 -0.107 0.000 1.865 136 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 136 A C 2.312 179.836 177.584 -0.099 0.000 1.191 136 A CA 2.151 54.151 52.037 -0.063 0.000 0.623 136 A CB -0.614 18.389 19.000 0.004 0.000 0.826 136 A HN 0.483 nan 8.150 nan 0.000 0.444 137 M N -0.421 119.102 119.600 -0.128 0.000 2.149 137 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 137 M C 2.242 178.407 176.300 -0.226 0.000 1.064 137 M CA 1.696 56.912 55.300 -0.141 0.000 1.102 137 M CB -0.293 32.236 32.600 -0.118 0.000 1.369 137 M HN 0.443 nan 8.290 nan 0.000 0.408 138 A N 0.978 123.556 122.820 -0.404 0.000 1.858 138 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 138 A C 1.965 179.421 177.584 -0.214 0.000 1.190 138 A CA 1.901 53.692 52.037 -0.410 0.000 0.617 138 A CB -1.058 17.588 19.000 -0.590 0.000 0.827 138 A HN 0.615 nan 8.150 nan 0.000 0.443 139 I N -0.219 120.250 120.570 -0.169 0.000 2.208 139 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 139 I C 2.993 179.072 176.117 -0.064 0.000 1.097 139 I CA 1.144 62.388 61.300 -0.094 0.000 1.363 139 I CB -0.432 37.529 38.000 -0.066 0.000 1.051 139 I HN 0.390 nan 8.210 nan 0.000 0.413 140 A N 1.001 123.785 122.820 -0.060 0.000 1.877 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 140 A C 2.314 179.877 177.584 -0.035 0.000 1.186 140 A CA 1.614 53.633 52.037 -0.029 0.000 0.620 140 A CB -0.806 18.186 19.000 -0.014 0.000 0.822 140 A HN 0.382 nan 8.150 nan 0.000 0.443 141 I N -0.524 120.010 120.570 -0.060 0.000 2.315 141 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 141 I C 2.685 178.770 176.117 -0.053 0.000 1.117 141 I CA 0.919 62.186 61.300 -0.055 0.000 1.404 141 I CB -0.562 37.391 38.000 -0.077 0.000 1.071 141 I HN 0.419 nan 8.210 nan 0.000 0.419 142 G N 1.885 110.644 108.800 -0.068 0.000 2.446 142 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 142 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 142 G C 1.571 176.452 174.900 -0.033 0.000 1.168 142 G CA 1.132 46.200 45.100 -0.055 0.000 0.771 142 G HN 0.518 nan 8.290 nan 0.000 0.551 143 K N -0.219 120.165 120.400 -0.026 0.000 2.487 143 K HA 0.301 4.621 4.320 -0.000 0.000 0.192 143 K C 1.961 178.556 176.600 -0.008 0.000 1.027 143 K CA 0.133 56.412 56.287 -0.013 0.000 1.054 143 K CB 0.027 32.522 32.500 -0.008 0.000 0.824 143 K HN 0.254 nan 8.250 nan 0.000 0.510 144 L N 1.306 122.522 121.223 -0.012 0.000 2.270 144 L HA 0.151 4.490 4.340 -0.000 0.000 0.210 144 L C 1.873 178.739 176.870 -0.006 0.000 1.104 144 L CA 0.921 55.758 54.840 -0.005 0.000 0.804 144 L CB 0.006 42.062 42.059 -0.005 0.000 0.937 144 L HN 0.204 nan 8.230 nan 0.000 0.450 145 I N -1.019 119.543 120.570 -0.012 0.000 2.133 145 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 145 I C 2.304 178.417 176.117 -0.007 0.000 1.074 145 I CA 0.729 62.022 61.300 -0.011 0.000 1.342 145 I CB -0.359 37.631 38.000 -0.017 0.000 1.053 145 I HN 0.134 nan 8.210 nan 0.000 0.404 146 K N 1.299 121.695 120.400 -0.007 0.000 2.013 146 K HA -0.241 4.079 4.320 -0.000 0.000 0.225 146 K C 1.943 178.542 176.600 -0.001 0.000 1.056 146 K CA 2.067 58.352 56.287 -0.004 0.000 0.971 146 K CB -1.182 31.316 32.500 -0.003 0.000 0.731 146 K HN 0.369 nan 8.250 nan 0.000 0.450 147 A N 0.656 123.476 122.820 -0.000 0.000 2.292 147 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 147 A C 1.122 178.708 177.584 0.002 0.000 1.209 147 A CA 1.201 53.239 52.037 0.002 0.000 0.746 147 A CB -1.100 17.903 19.000 0.004 0.000 0.764 147 A HN 0.506 nan 8.150 nan 0.000 0.492 148 G N -1.200 107.600 108.800 0.001 0.000 2.371 148 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G C 0.562 175.464 174.900 0.003 0.000 1.014 148 G CA 0.768 45.869 45.100 0.001 0.000 1.097 148 G HN 0.571 nan 8.290 nan 0.000 0.512 149 T N -0.555 114.001 114.554 0.003 0.000 3.044 149 T HA 0.405 4.754 4.350 -0.000 0.000 0.250 149 T C 1.065 175.769 174.700 0.006 0.000 1.081 149 T CA 1.122 63.225 62.100 0.006 0.000 1.040 149 T CB 0.105 68.978 68.868 0.009 0.000 0.962 149 T HN 1.139 nan 8.240 nan 0.000 0.506 150 I N -2.679 117.893 120.570 0.003 0.000 2.827 150 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 150 I C 0.027 176.144 176.117 -0.001 0.000 1.235 150 I CA -1.171 60.131 61.300 0.002 0.000 1.021 150 I CB 2.439 40.439 38.000 0.000 0.000 1.259 150 I HN -0.356 nan 8.210 nan 0.000 0.427 151 K N 1.341 121.741 120.400 -0.001 0.000 2.166 151 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 151 K C 0.605 177.202 176.600 -0.005 0.000 1.052 151 K CA 1.213 57.499 56.287 -0.002 0.000 0.969 151 K CB 0.152 32.651 32.500 -0.000 0.000 0.761 151 K HN 0.863 nan 8.250 nan 0.000 0.459 152 T N -0.616 113.934 114.554 -0.006 0.000 2.912 152 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 152 T C -0.493 174.197 174.700 -0.015 0.000 1.030 152 T CA -1.104 60.990 62.100 -0.010 0.000 1.020 152 T CB 1.599 70.462 68.868 -0.008 0.000 1.056 152 T HN -0.082 nan 8.240 nan 0.000 0.480 153 N N 2.622 121.309 118.700 -0.022 0.000 2.405 153 N HA 0.275 5.015 4.740 -0.000 0.000 0.260 153 N C -1.727 173.764 175.510 -0.033 0.000 1.152 153 N CA -1.995 51.035 53.050 -0.033 0.000 0.948 153 N CB 0.913 39.374 38.487 -0.043 0.000 1.111 153 N HN 0.341 nan 8.380 nan 0.000 0.485 154 P HA 0.004 nan 4.420 nan 0.000 0.221 154 P C -0.045 177.241 177.300 -0.024 0.000 1.150 154 P CA 0.737 63.824 63.100 -0.021 0.000 0.800 154 P CB 0.194 31.886 31.700 -0.014 0.000 0.787 155 I N 0.739 121.286 120.570 -0.039 0.000 2.664 155 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 155 I C 1.398 177.485 176.117 -0.050 0.000 1.154 155 I CA 0.630 61.914 61.300 -0.028 0.000 1.402 155 I CB 0.381 38.349 38.000 -0.054 0.000 1.395 155 I HN 0.012 nan 8.210 nan 0.000 0.545 156 T N 0.768 115.301 114.554 -0.035 0.000 3.145 156 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 156 T C 0.145 174.799 174.700 -0.076 0.000 1.039 156 T CA -0.239 61.831 62.100 -0.051 0.000 0.928 156 T CB -0.012 68.837 68.868 -0.031 0.000 1.029 156 T HN 0.648 nan 8.240 nan 0.000 0.554 157 D N -0.955 119.377 120.400 -0.113 0.000 3.064 157 D HA 0.215 4.855 4.640 -0.000 0.000 0.288 157 D C -1.765 174.387 176.300 -0.247 0.000 1.140 157 D CA -0.633 53.272 54.000 -0.159 0.000 0.725 157 D CB 0.465 41.208 40.800 -0.096 0.000 1.295 157 D HN 0.045 nan 8.370 nan 0.000 0.448 158 F N 0.608 120.457 119.950 -0.169 0.000 2.377 158 F HA 0.645 5.172 4.527 -0.000 0.000 0.328 158 F C 0.432 175.804 175.800 -0.714 0.000 1.094 158 F CA -0.451 57.274 58.000 -0.459 0.000 1.093 158 F CB 0.988 39.874 39.000 -0.191 0.000 1.214 158 F HN 0.143 nan 8.300 nan 0.000 0.518 159 L N 1.950 122.569 121.223 -1.007 0.000 2.388 159 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 159 L C -1.160 175.496 176.870 -0.357 0.000 0.998 159 L CA -0.425 54.056 54.840 -0.598 0.000 0.817 159 L CB 1.792 43.493 42.059 -0.595 0.000 1.338 159 L HN 0.727 nan 8.230 nan 0.000 0.414 160 A N 2.662 125.379 122.820 -0.172 0.000 2.601 160 A HA 1.011 5.331 4.320 -0.000 0.000 0.291 160 A C -1.813 175.746 177.584 -0.043 0.000 1.075 160 A CA -0.015 51.981 52.037 -0.068 0.000 0.671 160 A CB 1.213 20.182 19.000 -0.051 0.000 1.277 160 A HN 1.524 nan 8.150 nan 0.000 0.417 161 A N -0.390 122.425 122.820 -0.007 0.000 2.593 161 A HA 0.955 5.274 4.320 -0.000 0.000 0.290 161 A C -1.432 176.154 177.584 0.003 0.000 1.126 161 A CA -0.275 51.760 52.037 -0.003 0.000 0.695 161 A CB 1.363 20.366 19.000 0.003 0.000 1.290 161 A HN 2.296 nan 8.150 nan 0.000 0.414 162 I N -0.134 120.436 120.570 -0.001 0.000 2.800 162 I HA 0.490 4.660 4.170 -0.000 0.000 0.294 162 I C -0.181 175.928 176.117 -0.014 0.000 1.538 162 I CA 0.302 61.597 61.300 -0.008 0.000 1.010 162 I CB 2.261 40.252 38.000 -0.016 0.000 1.381 162 I HN 0.977 nan 8.210 nan 0.000 0.462 163 S N 5.429 121.116 115.700 -0.020 0.000 2.646 163 S HA 0.922 5.392 4.470 -0.000 0.000 0.276 163 S C -0.598 173.975 174.600 -0.044 0.000 1.222 163 S CA -0.559 57.622 58.200 -0.032 0.000 1.014 163 S CB 1.876 65.058 63.200 -0.030 0.000 0.991 163 S HN 0.918 nan 8.310 nan 0.000 0.533 164 V N 0.091 119.969 119.914 -0.061 0.000 3.204 164 V HA 0.856 4.976 4.120 -0.000 0.000 0.298 164 V C -0.110 175.928 176.094 -0.093 0.000 1.328 164 V CA 0.414 62.671 62.300 -0.073 0.000 1.035 164 V CB 1.945 33.724 31.823 -0.072 0.000 1.095 164 V HN 1.489 nan 8.190 nan 0.000 0.442 165 G N 3.327 112.072 108.800 -0.092 0.000 2.548 165 G HA2 0.618 4.577 3.960 -0.000 0.000 0.301 165 G HA3 0.618 4.577 3.960 -0.000 0.000 0.301 165 G C -2.056 172.795 174.900 -0.082 0.000 1.349 165 G CA -0.580 44.458 45.100 -0.104 0.000 0.792 165 G HN 0.765 nan 8.290 nan 0.000 0.481 166 I N 0.877 121.400 120.570 -0.078 0.000 2.436 166 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 166 I C -1.347 174.747 176.117 -0.039 0.000 1.010 166 I CA -0.585 60.686 61.300 -0.047 0.000 1.098 166 I CB 2.132 40.110 38.000 -0.038 0.000 1.266 166 I HN 0.449 nan 8.210 nan 0.000 0.434 167 D N 5.439 125.822 120.400 -0.029 0.000 2.280 167 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 167 D C 0.938 177.226 176.300 -0.020 0.000 1.082 167 D CA -0.443 53.538 54.000 -0.032 0.000 0.834 167 D CB 1.521 42.297 40.800 -0.040 0.000 1.100 167 D HN 0.306 nan 8.370 nan 0.000 0.486 168 K N 2.676 123.065 120.400 -0.019 0.000 2.169 168 K HA -0.252 4.067 4.320 -0.000 0.000 0.213 168 K C 0.008 176.604 176.600 -0.007 0.000 1.050 168 K CA 1.838 58.119 56.287 -0.010 0.000 0.935 168 K CB -0.009 32.484 32.500 -0.012 0.000 0.722 168 K HN 0.660 nan 8.250 nan 0.000 0.468 169 E N -0.961 119.232 120.200 -0.012 0.000 3.786 169 E HA 0.165 4.514 4.350 -0.000 0.000 0.215 169 E C -0.260 176.335 176.600 -0.009 0.000 1.188 169 E CA -0.132 56.264 56.400 -0.008 0.000 1.248 169 E CB 0.887 30.583 29.700 -0.007 0.000 1.260 169 E HN 0.281 nan 8.360 nan 0.000 0.426 170 Q N -0.122 119.675 119.800 -0.006 0.000 1.262 170 Q HA 0.075 4.415 4.340 -0.000 0.000 0.128 170 Q C 0.649 176.657 176.000 0.014 0.000 0.660 170 Q CA 0.502 56.304 55.803 -0.002 0.000 0.607 170 Q CB 0.526 29.258 28.738 -0.009 0.000 1.076 170 Q HN 0.497 nan 8.270 nan 0.000 0.323 171 G N 1.446 110.254 108.800 0.013 0.000 2.562 171 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.250 171 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.250 171 G C -0.119 174.799 174.900 0.031 0.000 1.269 171 G CA -0.239 44.876 45.100 0.026 0.000 0.919 171 G HN 0.267 nan 8.290 nan 0.000 0.574 172 I N 0.890 121.491 120.570 0.052 0.000 2.775 172 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 172 I C 0.641 176.775 176.117 0.028 0.000 1.203 172 I CA 0.609 61.924 61.300 0.024 0.000 1.433 172 I CB 0.029 38.041 38.000 0.020 0.000 1.354 172 I HN 0.374 nan 8.210 nan 0.000 0.579 173 L N 6.770 127.976 121.223 -0.029 0.000 2.436 173 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 173 L C -0.852 175.974 176.870 -0.074 0.000 0.974 173 L CA -0.797 54.023 54.840 -0.033 0.000 0.826 173 L CB 2.236 44.282 42.059 -0.023 0.000 1.291 173 L HN 0.404 nan 8.230 nan 0.000 0.406 174 L N 3.447 124.615 121.223 -0.092 0.000 2.295 174 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 174 L C -0.182 176.654 176.870 -0.056 0.000 1.035 174 L CA 0.404 55.190 54.840 -0.089 0.000 0.806 174 L CB 0.994 42.981 42.059 -0.119 0.000 1.214 174 L HN 0.641 nan 8.230 nan 0.000 0.426 175 D N 3.528 123.899 120.400 -0.048 0.000 3.187 175 D HA -0.193 4.446 4.640 -0.000 0.000 0.244 175 D C -0.723 175.560 176.300 -0.028 0.000 1.114 175 D CA 0.760 54.740 54.000 -0.034 0.000 0.920 175 D CB -0.611 40.170 40.800 -0.031 0.000 0.970 175 D HN 0.514 nan 8.370 nan 0.000 0.418 176 L N 0.804 122.007 121.223 -0.032 0.000 2.476 176 L HA 0.273 4.613 4.340 -0.000 0.000 0.264 176 L C 1.517 178.380 176.870 -0.013 0.000 1.224 176 L CA -0.364 54.457 54.840 -0.032 0.000 0.821 176 L CB 0.150 42.180 42.059 -0.048 0.000 1.101 176 L HN 0.424 nan 8.230 nan 0.000 0.488 177 N N -1.203 117.492 118.700 -0.008 0.000 2.815 177 N HA 0.103 4.842 4.740 -0.000 0.000 0.315 177 N C 0.465 176.001 175.510 0.042 0.000 1.320 177 N CA -0.747 52.323 53.050 0.033 0.000 0.846 177 N CB 0.091 38.603 38.487 0.042 0.000 1.344 177 N HN 0.533 nan 8.380 nan 0.000 0.593 178 Y N -0.464 119.833 120.300 -0.006 0.000 2.165 178 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 178 Y C 2.167 178.061 175.900 -0.009 0.000 1.155 178 Y CA 2.242 60.341 58.100 -0.003 0.000 1.164 178 Y CB -0.081 38.382 38.460 0.004 0.000 0.978 178 Y HN 0.794 nan 8.280 nan 0.000 0.513 179 E N -0.253 119.939 120.200 -0.013 0.000 2.051 179 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 179 E C 2.026 178.532 176.600 -0.156 0.000 0.991 179 E CA 1.675 58.025 56.400 -0.083 0.000 0.799 179 E CB -0.046 29.652 29.700 -0.003 0.000 0.748 179 E HN 0.670 nan 8.360 nan 0.000 0.449 180 E N 0.434 120.561 120.200 -0.121 0.000 2.028 180 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 180 E C 1.986 178.504 176.600 -0.137 0.000 0.988 180 E CA 0.986 57.314 56.400 -0.119 0.000 0.799 180 E CB -0.190 29.458 29.700 -0.086 0.000 0.755 180 E HN 0.249 nan 8.360 nan 0.000 0.447 181 D N 0.693 121.006 120.400 -0.145 0.000 2.221 181 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 181 D C 2.007 178.185 176.300 -0.204 0.000 0.982 181 D CA 0.849 54.761 54.000 -0.147 0.000 0.857 181 D CB 0.069 40.800 40.800 -0.116 0.000 0.934 181 D HN 0.009 nan 8.370 nan 0.000 0.475 182 S N -0.764 114.746 115.700 -0.317 0.000 2.406 182 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 182 S C 1.829 176.318 174.600 -0.185 0.000 1.020 182 S CA 1.551 59.548 58.200 -0.337 0.000 0.965 182 S CB -0.064 62.810 63.200 -0.542 0.000 0.798 182 S HN 0.377 nan 8.310 nan 0.000 0.488 183 S N 0.165 115.775 115.700 -0.150 0.000 2.539 183 S HA 0.613 5.083 4.470 -0.000 0.000 0.221 183 S C 0.503 175.056 174.600 -0.078 0.000 0.987 183 S CA 0.059 58.200 58.200 -0.098 0.000 0.929 183 S CB 0.160 63.307 63.200 -0.088 0.000 0.832 183 S HN 0.552 nan 8.310 nan 0.000 0.492 184 A N 1.809 124.577 122.820 -0.086 0.000 2.425 184 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 184 A C 1.044 178.596 177.584 -0.054 0.000 1.077 184 A CA -0.299 51.696 52.037 -0.069 0.000 0.781 184 A CB 0.251 19.204 19.000 -0.078 0.000 1.020 184 A HN 0.486 nan 8.150 nan 0.000 0.494 185 E N 0.278 120.454 120.200 -0.039 0.000 2.190 185 E HA 0.055 4.404 4.350 -0.000 0.000 0.191 185 E C -0.521 176.067 176.600 -0.020 0.000 0.978 185 E CA 0.766 57.155 56.400 -0.019 0.000 0.839 185 E CB 0.199 29.898 29.700 -0.002 0.000 0.787 185 E HN 0.375 nan 8.360 nan 0.000 0.473 186 V N 2.618 122.500 119.914 -0.054 0.000 2.380 186 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 186 V C -0.474 175.534 176.094 -0.144 0.000 1.015 186 V CA -0.863 61.371 62.300 -0.109 0.000 0.834 186 V CB 1.590 33.305 31.823 -0.180 0.000 1.009 186 V HN 0.026 nan 8.190 nan 0.000 0.428 187 D N 4.259 124.586 120.400 -0.121 0.000 2.313 187 D HA 0.624 5.264 4.640 -0.000 0.000 0.247 187 D C -0.472 175.741 176.300 -0.145 0.000 1.094 187 D CA -0.211 53.723 54.000 -0.109 0.000 0.925 187 D CB 1.697 42.453 40.800 -0.073 0.000 1.188 187 D HN 0.530 nan 8.370 nan 0.000 0.430 188 M N 2.802 122.329 119.600 -0.123 0.000 2.396 188 M HA 0.136 4.616 4.480 -0.000 0.000 0.222 188 M C -2.012 174.240 176.300 -0.080 0.000 0.972 188 M CA -0.611 54.612 55.300 -0.128 0.000 0.887 188 M CB 0.923 33.401 32.600 -0.205 0.000 2.378 188 M HN 0.153 nan 8.290 nan 0.000 0.446 189 N N 3.361 122.028 118.700 -0.055 0.000 2.455 189 N HA 0.588 5.328 4.740 -0.000 0.000 0.280 189 N C -1.249 174.256 175.510 -0.008 0.000 1.055 189 N CA -0.261 52.771 53.050 -0.030 0.000 0.961 189 N CB 2.209 40.680 38.487 -0.027 0.000 1.121 189 N HN 0.392 nan 8.380 nan 0.000 0.476 190 V N 3.223 123.147 119.914 0.016 0.000 2.638 190 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 190 V C -0.097 176.035 176.094 0.064 0.000 1.052 190 V CA -0.695 61.649 62.300 0.073 0.000 0.885 190 V CB 1.750 33.641 31.823 0.113 0.000 0.999 190 V HN 0.478 nan 8.190 nan 0.000 0.424 191 I N 5.610 126.233 120.570 0.090 0.000 2.410 191 I HA 0.584 4.754 4.170 -0.000 0.000 0.286 191 I C -0.282 175.851 176.117 0.026 0.000 1.009 191 I CA -0.165 61.156 61.300 0.036 0.000 1.111 191 I CB 1.649 39.661 38.000 0.020 0.000 1.262 191 I HN 0.478 nan 8.210 nan 0.000 0.443 192 M N 3.807 123.369 119.600 -0.064 0.000 2.775 192 M HA 0.559 5.039 4.480 -0.000 0.000 0.296 192 M C -0.047 176.165 176.300 -0.148 0.000 1.248 192 M CA -0.700 54.508 55.300 -0.152 0.000 0.800 192 M CB 2.709 35.133 32.600 -0.294 0.000 1.765 192 M HN 0.595 nan 8.290 nan 0.000 0.472 193 T N -2.407 112.052 114.554 -0.159 0.000 2.938 193 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 193 T C 0.970 175.612 174.700 -0.097 0.000 1.028 193 T CA -0.308 61.716 62.100 -0.127 0.000 1.005 193 T CB 1.286 70.092 68.868 -0.103 0.000 1.157 193 T HN 0.781 nan 8.240 nan 0.000 0.550 194 G N 0.545 109.330 108.800 -0.025 0.000 2.422 194 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G C 1.493 176.385 174.900 -0.013 0.000 1.146 194 G CA 0.850 45.966 45.100 0.027 0.000 0.769 194 G HN 1.031 nan 8.290 nan 0.000 0.547 195 S N 0.168 115.852 115.700 -0.027 0.000 2.803 195 S HA 0.334 4.803 4.470 -0.000 0.000 0.226 195 S C 1.715 176.269 174.600 -0.076 0.000 0.962 195 S CA 0.759 58.936 58.200 -0.039 0.000 0.968 195 S CB -0.565 62.615 63.200 -0.032 0.000 0.786 195 S HN 1.497 nan 8.310 nan 0.000 0.527 196 G N 1.423 110.153 108.800 -0.116 0.000 2.249 196 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.273 196 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.273 196 G C 0.032 174.774 174.900 -0.263 0.000 1.036 196 G CA 0.193 45.182 45.100 -0.185 0.000 0.824 196 G HN 0.647 nan 8.290 nan 0.000 0.504 197 R N -1.433 118.923 120.500 -0.239 0.000 2.828 197 R HA 0.695 5.035 4.340 -0.000 0.000 0.264 197 R C -0.431 175.690 176.300 -0.299 0.000 1.022 197 R CA -0.904 55.066 56.100 -0.217 0.000 1.021 197 R CB 0.992 31.251 30.300 -0.069 0.000 1.163 197 R HN 0.079 nan 8.270 nan 0.000 0.494 198 F N 0.044 119.981 119.950 -0.022 0.000 2.394 198 F HA 0.161 4.688 4.527 -0.000 0.000 0.340 198 F C 1.274 177.058 175.800 -0.027 0.000 1.105 198 F CA -0.410 57.575 58.000 -0.024 0.000 1.124 198 F CB 1.336 40.325 39.000 -0.018 0.000 1.145 198 F HN 0.178 nan 8.300 nan 0.000 0.505 199 V N 0.575 120.579 119.914 0.149 0.000 3.048 199 V HA 0.124 4.244 4.120 -0.000 0.000 0.241 199 V C -0.134 176.004 176.094 0.074 0.000 1.129 199 V CA 0.492 62.834 62.300 0.069 0.000 1.128 199 V CB 0.439 32.270 31.823 0.013 0.000 0.849 199 V HN 0.783 nan 8.190 nan 0.000 0.475 200 E N -0.550 119.709 120.200 0.099 0.000 2.375 200 E HA 0.535 4.885 4.350 -0.000 0.000 0.280 200 E C -2.174 174.463 176.600 0.062 0.000 0.972 200 E CA -0.572 55.862 56.400 0.056 0.000 0.782 200 E CB 2.225 31.939 29.700 0.024 0.000 1.229 200 E HN 0.056 nan 8.360 nan 0.000 0.439 201 L N 3.295 124.519 121.223 0.002 0.000 2.406 201 L HA 0.438 4.777 4.340 -0.000 0.000 0.272 201 L C -1.627 175.223 176.870 -0.034 0.000 0.980 201 L CA -0.067 54.750 54.840 -0.038 0.000 0.831 201 L CB 1.768 43.738 42.059 -0.150 0.000 1.253 201 L HN 0.610 nan 8.230 nan 0.000 0.406 202 Q N 3.775 123.557 119.800 -0.029 0.000 2.397 202 Q HA 0.698 5.038 4.340 -0.000 0.000 0.260 202 Q C -1.198 174.778 176.000 -0.040 0.000 1.002 202 Q CA -0.577 55.212 55.803 -0.024 0.000 0.716 202 Q CB 1.646 30.371 28.738 -0.020 0.000 1.258 202 Q HN 0.845 nan 8.270 nan 0.000 0.477 203 G N 1.339 110.124 108.800 -0.025 0.000 2.530 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.316 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.316 203 G C -1.316 173.594 174.900 0.017 0.000 1.298 203 G CA -0.411 44.641 45.100 -0.079 0.000 0.948 203 G HN 0.353 nan 8.290 nan 0.000 0.486 204 T N 0.130 114.667 114.554 -0.028 0.000 2.991 204 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 204 T C 0.155 174.894 174.700 0.064 0.000 1.015 204 T CA -0.082 62.061 62.100 0.071 0.000 1.007 204 T CB 1.184 70.073 68.868 0.036 0.000 1.034 204 T HN 0.896 nan 8.240 nan 0.000 0.446 205 G N 3.254 112.173 108.800 0.199 0.000 2.696 205 G HA2 0.322 4.281 3.960 -0.000 0.000 0.329 205 G HA3 0.322 4.281 3.960 -0.000 0.000 0.329 205 G C 0.571 175.524 174.900 0.089 0.000 0.973 205 G CA -0.358 44.842 45.100 0.168 0.000 1.257 205 G HN 0.904 nan 8.290 nan 0.000 0.456 206 E N 1.853 122.078 120.200 0.041 0.000 2.006 206 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 206 E C 1.723 178.336 176.600 0.021 0.000 0.993 206 E CA 0.924 57.339 56.400 0.024 0.000 0.808 206 E CB 0.155 29.857 29.700 0.004 0.000 0.764 206 E HN 0.439 nan 8.360 nan 0.000 0.449 207 E N 0.890 121.099 120.200 0.015 0.000 1.996 207 E HA -0.086 4.263 4.350 -0.000 0.000 0.197 207 E C 1.210 177.823 176.600 0.023 0.000 1.002 207 E CA 1.125 57.533 56.400 0.013 0.000 0.840 207 E CB -0.602 29.101 29.700 0.005 0.000 0.786 207 E HN 0.324 nan 8.360 nan 0.000 0.469 208 A N 0.453 123.294 122.820 0.035 0.000 3.369 208 A HA 0.501 4.821 4.320 -0.000 0.000 0.186 208 A C 0.393 178.020 177.584 0.073 0.000 1.849 208 A CA 0.485 52.548 52.037 0.043 0.000 0.881 208 A CB 0.210 19.235 19.000 0.041 0.000 1.850 208 A HN 0.348 nan 8.150 nan 0.000 0.656 209 T N -2.594 112.011 114.554 0.085 0.000 2.883 209 T HA 0.656 5.006 4.350 -0.000 0.000 0.301 209 T C -0.674 174.126 174.700 0.167 0.000 1.158 209 T CA -0.522 61.638 62.100 0.100 0.000 1.007 209 T CB 1.129 69.978 68.868 -0.032 0.000 1.186 209 T HN 1.119 nan 8.240 nan 0.000 0.499 210 F N -0.098 119.842 119.950 -0.018 0.000 2.557 210 F HA 0.902 5.429 4.527 -0.000 0.000 0.336 210 F C 0.234 176.024 175.800 -0.018 0.000 1.058 210 F CA -1.304 56.685 58.000 -0.017 0.000 0.988 210 F CB 0.964 39.952 39.000 -0.020 0.000 1.275 210 F HN 0.876 nan 8.300 nan 0.000 0.488 211 S N 0.349 116.112 115.700 0.104 0.000 2.739 211 S HA 0.495 4.965 4.470 -0.000 0.000 0.306 211 S C 0.811 175.446 174.600 0.058 0.000 1.115 211 S CA -0.942 57.260 58.200 0.003 0.000 0.985 211 S CB 1.761 64.971 63.200 0.016 0.000 1.133 211 S HN 0.681 nan 8.310 nan 0.000 0.541 212 R N 0.605 121.111 120.500 0.010 0.000 2.127 212 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 212 R C 1.972 178.304 176.300 0.052 0.000 1.134 212 R CA 1.619 57.736 56.100 0.029 0.000 0.975 212 R CB -0.703 29.598 30.300 0.001 0.000 0.865 212 R HN 0.845 nan 8.270 nan 0.000 0.447 213 E N 0.350 120.578 120.200 0.047 0.000 2.028 213 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 213 E C 1.340 177.978 176.600 0.063 0.000 0.984 213 E CA 1.085 57.512 56.400 0.046 0.000 0.800 213 E CB 0.137 29.858 29.700 0.034 0.000 0.758 213 E HN 0.200 nan 8.360 nan 0.000 0.448 214 D N 0.774 121.228 120.400 0.090 0.000 2.103 214 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 214 D C 2.036 178.385 176.300 0.082 0.000 0.997 214 D CA 0.781 54.839 54.000 0.095 0.000 0.833 214 D CB -0.554 40.343 40.800 0.161 0.000 0.961 214 D HN 0.110 nan 8.370 nan 0.000 0.447 215 L N 1.716 123.037 121.223 0.163 0.000 1.978 215 L HA -0.225 4.115 4.340 -0.000 0.000 0.218 215 L C 1.611 178.507 176.870 0.043 0.000 1.075 215 L CA 1.850 56.761 54.840 0.119 0.000 0.767 215 L CB -0.839 41.349 42.059 0.216 0.000 0.890 215 L HN 0.007 nan 8.230 nan 0.000 0.434 216 N N -0.245 118.485 118.700 0.049 0.000 2.348 216 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 216 N C 1.645 177.173 175.510 0.030 0.000 1.019 216 N CA 1.265 54.337 53.050 0.037 0.000 0.880 216 N CB -0.387 38.122 38.487 0.035 0.000 0.965 216 N HN 0.637 nan 8.380 nan 0.000 0.437 217 G N 1.576 110.391 108.800 0.025 0.000 2.404 217 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G C 1.735 176.631 174.900 -0.006 0.000 1.189 217 G CA 0.153 45.261 45.100 0.014 0.000 0.789 217 G HN 0.154 nan 8.290 nan 0.000 0.533 218 L N 0.108 121.316 121.223 -0.025 0.000 1.989 218 L HA -0.081 4.258 4.340 -0.000 0.000 0.211 218 L C 2.968 179.827 176.870 -0.017 0.000 1.071 218 L CA 0.800 55.610 54.840 -0.050 0.000 0.749 218 L CB -0.653 41.344 42.059 -0.103 0.000 0.890 218 L HN 0.160 nan 8.230 nan 0.000 0.431 219 L N -0.173 121.057 121.223 0.011 0.000 2.043 219 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 219 L C 2.660 179.587 176.870 0.096 0.000 1.075 219 L CA 1.553 56.445 54.840 0.088 0.000 0.752 219 L CB -1.150 40.969 42.059 0.099 0.000 0.891 219 L HN 0.377 nan 8.230 nan 0.000 0.432 220 G N -0.393 108.438 108.800 0.052 0.000 2.408 220 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 220 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 220 G C 1.548 176.446 174.900 -0.004 0.000 1.150 220 G CA 0.519 45.637 45.100 0.030 0.000 0.776 220 G HN 0.187 nan 8.290 nan 0.000 0.542 221 L N 1.241 122.448 121.223 -0.027 0.000 2.044 221 L HA 0.253 4.593 4.340 -0.000 0.000 0.205 221 L C 3.119 179.956 176.870 -0.054 0.000 1.075 221 L CA 1.991 56.789 54.840 -0.070 0.000 0.747 221 L CB -0.794 41.199 42.059 -0.110 0.000 0.903 221 L HN 0.225 nan 8.230 nan 0.000 0.435 222 A N -0.629 122.175 122.820 -0.027 0.000 1.873 222 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 222 A C 2.300 179.872 177.584 -0.021 0.000 1.193 222 A CA 2.046 54.075 52.037 -0.014 0.000 0.629 222 A CB -0.930 18.086 19.000 0.026 0.000 0.826 222 A HN 0.605 nan 8.150 nan 0.000 0.447 223 E N -0.273 119.921 120.200 -0.010 0.000 2.097 223 E HA -0.282 4.067 4.350 -0.000 0.000 0.196 223 E C 2.143 178.707 176.600 -0.060 0.000 1.000 223 E CA 1.756 58.121 56.400 -0.057 0.000 0.804 223 E CB -0.122 29.549 29.700 -0.049 0.000 0.740 223 E HN 0.527 nan 8.360 nan 0.000 0.454 224 K N -0.011 120.361 120.400 -0.047 0.000 2.026 224 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 224 K C 2.138 178.708 176.600 -0.050 0.000 1.048 224 K CA 1.621 57.880 56.287 -0.047 0.000 0.929 224 K CB -0.616 31.855 32.500 -0.047 0.000 0.713 224 K HN 0.266 nan 8.250 nan 0.000 0.439 225 G N 1.675 110.445 108.800 -0.051 0.000 2.418 225 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G C 1.723 176.598 174.900 -0.043 0.000 1.158 225 G CA 0.852 45.925 45.100 -0.046 0.000 0.771 225 G HN 0.312 nan 8.290 nan 0.000 0.545 226 I N 0.161 120.702 120.570 -0.049 0.000 2.264 226 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 226 I C 2.980 179.058 176.117 -0.065 0.000 1.111 226 I CA 0.898 62.164 61.300 -0.055 0.000 1.382 226 I CB -0.167 37.789 38.000 -0.074 0.000 1.060 226 I HN 0.128 nan 8.210 nan 0.000 0.418 227 Q N 0.513 120.271 119.800 -0.070 0.000 2.124 227 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 227 Q C 2.010 177.972 176.000 -0.063 0.000 0.977 227 Q CA 1.479 57.239 55.803 -0.072 0.000 0.850 227 Q CB -0.285 28.415 28.738 -0.064 0.000 0.901 227 Q HN 0.537 nan 8.270 nan 0.000 0.429 228 E N -0.002 120.170 120.200 -0.048 0.000 2.110 228 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 228 E C 2.056 178.640 176.600 -0.026 0.000 0.988 228 E CA 0.592 56.970 56.400 -0.036 0.000 0.804 228 E CB 0.029 29.711 29.700 -0.031 0.000 0.745 228 E HN 0.262 nan 8.360 nan 0.000 0.458 229 L N 0.489 121.700 121.223 -0.020 0.000 2.027 229 L HA -0.160 4.179 4.340 -0.000 0.000 0.206 229 L C 2.420 179.285 176.870 -0.008 0.000 1.074 229 L CA 0.848 55.699 54.840 0.019 0.000 0.745 229 L CB -0.267 41.810 42.059 0.031 0.000 0.898 229 L HN 0.251 nan 8.230 nan 0.000 0.433 230 I N -0.310 120.209 120.570 -0.086 0.000 2.454 230 I HA -0.279 3.890 4.170 -0.000 0.000 0.254 230 I C 1.918 177.869 176.117 -0.278 0.000 1.156 230 I CA 0.863 62.036 61.300 -0.210 0.000 1.433 230 I CB -0.428 37.440 38.000 -0.220 0.000 1.082 230 I HN 0.304 nan 8.210 nan 0.000 0.432 231 D N 1.443 121.750 120.400 -0.155 0.000 2.077 231 D HA -0.145 4.494 4.640 -0.000 0.000 0.196 231 D C 2.136 178.378 176.300 -0.097 0.000 0.986 231 D CA 1.256 55.177 54.000 -0.132 0.000 0.829 231 D CB -0.220 40.539 40.800 -0.069 0.000 0.983 231 D HN 0.228 nan 8.370 nan 0.000 0.453 232 K N 0.431 120.826 120.400 -0.009 0.000 2.160 232 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 232 K C 2.169 178.810 176.600 0.067 0.000 1.047 232 K CA 1.037 57.379 56.287 0.092 0.000 0.930 232 K CB -0.106 32.519 32.500 0.208 0.000 0.720 232 K HN 0.184 nan 8.250 nan 0.000 0.450 233 Q N 1.006 120.776 119.800 -0.050 0.000 2.079 233 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 233 Q C 1.700 177.549 176.000 -0.252 0.000 0.974 233 Q CA 1.475 57.151 55.803 -0.211 0.000 0.840 233 Q CB 0.216 28.823 28.738 -0.219 0.000 0.898 233 Q HN 0.210 nan 8.270 nan 0.000 0.430 234 K N 0.261 120.449 120.400 -0.353 0.000 2.025 234 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 234 K C 2.068 178.626 176.600 -0.071 0.000 1.049 234 K CA 1.655 57.780 56.287 -0.269 0.000 0.933 234 K CB -0.096 32.226 32.500 -0.296 0.000 0.714 234 K HN 0.400 nan 8.250 nan 0.000 0.438 235 E N 0.943 121.110 120.200 -0.055 0.000 2.017 235 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 235 E C 2.074 178.674 176.600 0.000 0.000 0.997 235 E CA 1.467 57.862 56.400 -0.009 0.000 0.804 235 E CB -0.657 29.046 29.700 0.005 0.000 0.757 235 E HN -0.042 nan 8.360 nan 0.000 0.448 236 V N 1.579 121.491 119.914 -0.003 0.000 2.231 236 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 236 V C 2.573 178.649 176.094 -0.030 0.000 1.054 236 V CA 2.034 64.330 62.300 -0.008 0.000 1.015 236 V CB -0.700 31.101 31.823 -0.037 0.000 0.638 236 V HN 0.239 nan 8.190 nan 0.000 0.444 237 L N 0.518 121.712 121.223 -0.049 0.000 2.013 237 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 237 L C 1.944 178.823 176.870 0.015 0.000 1.073 237 L CA 2.362 57.193 54.840 -0.015 0.000 0.753 237 L CB -1.371 40.725 42.059 0.062 0.000 0.890 237 L HN 0.507 nan 8.230 nan 0.000 0.432 238 G N -0.769 108.051 108.800 0.033 0.000 2.987 238 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G C 1.001 175.923 174.900 0.037 0.000 1.224 238 G CA 0.967 46.089 45.100 0.035 0.000 1.042 238 G HN 0.460 nan 8.290 nan 0.000 0.644 239 D N 0.224 120.636 120.400 0.020 0.000 2.277 239 D HA 0.165 4.805 4.640 -0.000 0.000 0.209 239 D C 2.613 178.915 176.300 0.004 0.000 0.970 239 D CA 1.062 55.070 54.000 0.014 0.000 0.874 239 D CB -0.698 40.108 40.800 0.010 0.000 0.982 239 D HN 0.354 nan 8.370 nan 0.000 0.504 240 S N 0.220 115.918 115.700 -0.003 0.000 2.448 240 S HA -0.167 4.303 4.470 -0.000 0.000 0.247 240 S C 0.719 175.302 174.600 -0.028 0.000 1.033 240 S CA 0.783 58.972 58.200 -0.018 0.000 1.003 240 S CB -0.103 63.079 63.200 -0.030 0.000 0.786 240 S HN 0.193 nan 8.310 nan 0.000 0.495 241 L N 1.388 122.598 121.223 -0.021 0.000 2.464 241 L HA 0.485 4.824 4.340 -0.000 0.000 0.266 241 L C -2.383 174.477 176.870 -0.015 0.000 0.965 241 L CA -1.834 52.985 54.840 -0.034 0.000 0.833 241 L CB 1.502 43.520 42.059 -0.068 0.000 1.296 241 L HN -0.196 nan 8.230 nan 0.000 0.405 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 242 P CB 0.000 31.692 31.700 -0.014 0.000 0.726