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 3bp6_1_B DATA FIRST_RESID 19 DATA SEQUENCE MLFTVTAPKE VYTVDVGSSV SLEcDFDRRE XXXLEGIRAS LQKVEXXTSL DATA SEQUENCE QSERATLLEE QLPLGKALFH IPSVQVRDSG QYRcLVICGA AWDYKYLTVK DATA SEQUENCE VKASYMRIDT RILEVPGTGE VQLTcQARGY PLAEVSWQNV SVPANTSHIR DATA SEQUENCE TPEGLYQVTS VLRLKPQPSR NFScMFWNAH MKELTSAIID P 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.358 176.300 0.097 0.000 1.140 19 M CA 0.000 55.353 55.300 0.088 0.000 0.988 19 M CB 0.000 32.667 32.600 0.111 0.000 1.302 20 L N 1.121 122.413 121.223 0.115 0.000 3.062 20 L HA 0.388 4.727 4.340 -0.001 0.000 0.255 20 L C -0.414 176.519 176.870 0.104 0.000 1.274 20 L CA -0.065 54.824 54.840 0.082 0.000 1.047 20 L CB -0.036 42.053 42.059 0.050 0.000 1.402 20 L HN 0.429 nan 8.230 nan 0.000 0.550 21 F N 2.654 122.610 119.950 0.009 0.000 2.506 21 F HA 0.282 4.809 4.527 -0.001 0.000 0.371 21 F C 0.843 176.638 175.800 -0.008 0.000 1.078 21 F CA -0.265 57.748 58.000 0.022 0.000 1.195 21 F CB 0.625 39.646 39.000 0.036 0.000 1.099 21 F HN 0.086 nan 8.300 nan 0.000 0.548 22 T N 3.177 117.314 114.554 -0.696 0.000 2.906 22 T HA 0.766 5.115 4.350 -0.001 0.000 0.295 22 T C -1.129 173.177 174.700 -0.656 0.000 1.075 22 T CA -0.958 60.812 62.100 -0.551 0.000 1.005 22 T CB 1.499 70.200 68.868 -0.279 0.000 1.136 22 T HN 0.371 nan 8.240 nan 0.000 0.498 23 V N 2.115 121.804 119.914 -0.374 0.000 2.555 23 V HA 0.792 4.911 4.120 -0.001 0.000 0.302 23 V C 0.350 176.381 176.094 -0.105 0.000 1.038 23 V CA -0.646 61.552 62.300 -0.170 0.000 0.887 23 V CB 1.928 33.718 31.823 -0.054 0.000 0.991 23 V HN 1.317 nan 8.190 nan 0.000 0.434 24 T N 1.030 115.559 114.554 -0.041 0.000 2.908 24 T HA 0.853 5.203 4.350 -0.001 0.000 0.290 24 T C -0.491 174.225 174.700 0.026 0.000 1.034 24 T CA -0.694 61.391 62.100 -0.026 0.000 1.010 24 T CB 2.056 70.901 68.868 -0.037 0.000 1.068 24 T HN 1.037 nan 8.240 nan 0.000 0.481 25 A N 3.240 126.081 122.820 0.035 0.000 2.293 25 A HA 0.654 4.973 4.320 -0.001 0.000 0.312 25 A C -1.356 176.262 177.584 0.057 0.000 1.309 25 A CA -1.705 50.378 52.037 0.077 0.000 0.839 25 A CB 0.669 19.734 19.000 0.108 0.000 1.155 25 A HN 0.721 nan 8.150 nan 0.000 0.501 26 P HA -0.067 nan 4.420 nan 0.000 0.221 26 P C 0.196 177.493 177.300 -0.005 0.000 1.150 26 P CA 1.134 64.244 63.100 0.016 0.000 0.800 26 P CB 0.337 32.045 31.700 0.015 0.000 0.787 27 K N 0.047 120.447 120.400 0.000 0.000 2.471 27 K HA 0.204 4.523 4.320 -0.001 0.000 0.252 27 K C 0.409 177.003 176.600 -0.010 0.000 0.938 27 K CA -0.373 55.853 56.287 -0.101 0.000 0.796 27 K CB 1.910 34.222 32.500 -0.314 0.000 1.161 27 K HN -0.265 nan 8.250 nan 0.000 0.425 28 E N 1.470 121.666 120.200 -0.006 0.000 2.307 28 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 28 E C -0.346 176.335 176.600 0.136 0.000 0.975 28 E CA 0.225 56.683 56.400 0.098 0.000 0.878 28 E CB 1.005 30.752 29.700 0.078 0.000 0.845 28 E HN 0.203 nan 8.360 nan 0.000 0.488 29 V N 1.434 121.360 119.914 0.021 0.000 2.531 29 V HA 0.273 4.392 4.120 -0.001 0.000 0.301 29 V C -1.268 174.795 176.094 -0.052 0.000 1.034 29 V CA -0.754 61.588 62.300 0.070 0.000 0.865 29 V CB 0.928 32.777 31.823 0.043 0.000 0.995 29 V HN 0.074 nan 8.190 nan 0.000 0.424 30 Y N 1.791 122.111 120.300 0.033 0.000 2.335 30 Y HA 0.544 5.093 4.550 -0.001 0.000 0.338 30 Y C 0.749 176.660 175.900 0.019 0.000 0.977 30 Y CA -0.532 57.578 58.100 0.016 0.000 1.114 30 Y CB 2.136 40.593 38.460 -0.006 0.000 1.182 30 Y HN 0.529 nan 8.280 nan 0.000 0.463 31 T N 4.216 118.840 114.554 0.117 0.000 2.758 31 T HA 0.554 4.903 4.350 -0.001 0.000 0.285 31 T C -0.698 174.051 174.700 0.082 0.000 0.981 31 T CA -0.617 61.536 62.100 0.089 0.000 0.965 31 T CB 0.625 69.526 68.868 0.056 0.000 0.927 31 T HN 0.293 nan 8.240 nan 0.000 0.448 32 V N 3.470 123.426 119.914 0.070 0.000 2.531 32 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 32 V C -0.207 175.901 176.094 0.024 0.000 1.034 32 V CA -1.196 61.129 62.300 0.042 0.000 0.865 32 V CB 1.990 33.826 31.823 0.022 0.000 0.995 32 V HN 0.802 nan 8.190 nan 0.000 0.424 33 D N 2.742 123.151 120.400 0.015 0.000 2.425 33 D HA 0.158 4.797 4.640 -0.001 0.000 0.247 33 D C 0.176 176.465 176.300 -0.018 0.000 1.147 33 D CA 0.114 54.116 54.000 0.004 0.000 0.879 33 D CB 1.957 42.759 40.800 0.002 0.000 1.179 33 D HN 0.276 nan 8.370 nan 0.000 0.456 34 V N 2.240 122.135 119.914 -0.033 0.000 2.617 34 V HA 0.236 4.355 4.120 -0.001 0.000 0.304 34 V C 1.599 177.666 176.094 -0.046 0.000 1.040 34 V CA 1.315 63.580 62.300 -0.059 0.000 1.149 34 V CB 0.602 32.374 31.823 -0.084 0.000 0.914 34 V HN 0.979 nan 8.190 nan 0.000 0.487 35 G N 3.597 112.370 108.800 -0.046 0.000 2.175 35 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.244 35 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.244 35 G C 0.185 175.070 174.900 -0.025 0.000 0.982 35 G CA 0.254 45.333 45.100 -0.035 0.000 0.641 35 G HN 1.367 nan 8.290 nan 0.000 0.527 36 S N -0.551 115.132 115.700 -0.029 0.000 2.677 36 S HA 0.869 5.338 4.470 -0.001 0.000 0.304 36 S C 0.224 174.795 174.600 -0.049 0.000 1.108 36 S CA 0.553 58.740 58.200 -0.022 0.000 0.944 36 S CB 2.150 65.344 63.200 -0.010 0.000 1.127 36 S HN 1.747 nan 8.310 nan 0.000 0.511 37 S N 0.086 115.754 115.700 -0.055 0.000 2.669 37 S HA 0.755 5.224 4.470 -0.001 0.000 0.270 37 S C -0.365 174.141 174.600 -0.157 0.000 1.225 37 S CA -0.641 57.463 58.200 -0.160 0.000 0.991 37 S CB 1.117 64.200 63.200 -0.194 0.000 0.987 37 S HN 1.454 nan 8.310 nan 0.000 0.552 38 V N 0.538 120.293 119.914 -0.266 0.000 2.841 38 V HA 0.674 4.793 4.120 -0.001 0.000 0.310 38 V C -1.111 174.830 176.094 -0.256 0.000 1.090 38 V CA -0.463 61.720 62.300 -0.194 0.000 0.930 38 V CB 2.433 34.136 31.823 -0.199 0.000 1.014 38 V HN 1.037 nan 8.190 nan 0.000 0.425 39 S N 7.216 122.841 115.700 -0.126 0.000 2.577 39 S HA 0.577 5.046 4.470 -0.001 0.000 0.294 39 S C -0.555 173.971 174.600 -0.125 0.000 1.161 39 S CA -0.387 57.782 58.200 -0.052 0.000 1.143 39 S CB 0.542 63.794 63.200 0.087 0.000 0.991 39 S HN 0.597 nan 8.310 nan 0.000 0.475 40 L N 2.997 124.077 121.223 -0.239 0.000 2.326 40 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 40 L C 0.499 177.394 176.870 0.042 0.000 1.092 40 L CA -0.177 54.436 54.840 -0.379 0.000 0.810 40 L CB 0.749 42.548 42.059 -0.433 0.000 1.153 40 L HN 0.540 nan 8.230 nan 0.000 0.439 41 E N 2.976 123.261 120.200 0.142 0.000 2.234 41 E HA 0.516 4.865 4.350 -0.001 0.000 0.266 41 E C -1.566 175.165 176.600 0.218 0.000 0.877 41 E CA -0.732 55.787 56.400 0.199 0.000 0.758 41 E CB 2.013 31.831 29.700 0.197 0.000 1.170 41 E HN 0.762 nan 8.360 nan 0.000 0.415 42 c N 2.474 121.209 118.600 0.224 0.000 2.608 42 c HA 0.645 5.214 4.570 -0.001 0.000 0.325 42 c C -0.695 173.520 174.090 0.208 0.000 1.147 42 c CA -0.978 55.473 56.329 0.204 0.000 1.359 42 c CB 0.916 43.557 42.510 0.219 0.000 1.912 42 c HN 0.636 nan 8.230 nan 0.000 0.466 43 D N 1.881 122.356 120.400 0.124 0.000 2.277 43 D HA 0.761 5.400 4.640 -0.001 0.000 0.250 43 D C -0.318 176.043 176.300 0.102 0.000 1.032 43 D CA 0.190 54.212 54.000 0.035 0.000 0.947 43 D CB 1.658 42.429 40.800 -0.048 0.000 1.159 43 D HN 0.743 nan 8.370 nan 0.000 0.460 44 F N -1.743 118.192 119.950 -0.026 0.000 2.643 44 F HA 0.375 4.900 4.527 -0.002 0.000 0.314 44 F C -0.517 175.246 175.800 -0.062 0.000 1.096 44 F CA -1.336 56.603 58.000 -0.102 0.000 0.953 44 F CB 0.920 39.917 39.000 -0.005 0.000 1.345 44 F HN -0.090 nan 8.300 nan 0.000 0.468 45 D N 1.664 122.109 120.400 0.076 0.000 2.374 45 D HA 0.200 4.840 4.640 -0.001 0.000 0.240 45 D C 1.107 177.579 176.300 0.287 0.000 1.229 45 D CA 0.063 54.109 54.000 0.076 0.000 0.895 45 D CB 0.647 41.450 40.800 0.003 0.000 1.046 45 D HN 0.461 nan 8.370 nan 0.000 0.498 46 R N 2.970 123.552 120.500 0.135 0.000 2.120 46 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 46 R C 1.471 177.872 176.300 0.169 0.000 1.123 46 R CA 0.761 56.968 56.100 0.178 0.000 0.975 46 R CB -0.009 30.311 30.300 0.034 0.000 0.866 46 R HN 0.346 nan 8.270 nan 0.000 0.446 47 R N 0.379 120.950 120.500 0.119 0.000 2.193 47 R HA -0.037 4.303 4.340 -0.001 0.000 0.229 47 R C 0.549 176.926 176.300 0.129 0.000 1.110 47 R CA 0.915 57.073 56.100 0.097 0.000 0.988 47 R CB 0.047 30.385 30.300 0.063 0.000 0.871 47 R HN 0.176 nan 8.270 nan 0.000 0.458 53 E N 0.390 120.591 120.200 0.002 0.000 2.153 53 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 53 E C 1.480 178.065 176.600 -0.024 0.000 0.988 53 E CA 1.277 57.672 56.400 -0.008 0.000 0.811 53 E CB 0.055 29.750 29.700 -0.007 0.000 0.746 53 E HN 0.534 nan 8.360 nan 0.000 0.466 54 G N 0.585 109.361 108.800 -0.039 0.000 3.284 54 G HA2 0.098 4.057 3.960 -0.001 0.000 0.236 54 G HA3 0.098 4.057 3.960 -0.001 0.000 0.236 54 G C 0.420 175.264 174.900 -0.094 0.000 1.158 54 G CA -0.442 44.622 45.100 -0.060 0.000 0.774 54 G HN 0.090 nan 8.290 nan 0.000 0.545 55 I N 1.311 121.824 120.570 -0.095 0.000 2.441 55 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 55 I C -0.565 175.485 176.117 -0.112 0.000 1.049 55 I CA -0.499 60.710 61.300 -0.151 0.000 1.381 55 I CB 0.598 38.499 38.000 -0.164 0.000 1.409 55 I HN -0.005 nan 8.210 nan 0.000 0.523 56 R N 6.811 127.240 120.500 -0.118 0.000 2.473 56 R HA 0.578 4.917 4.340 -0.001 0.000 0.303 56 R C -1.160 175.128 176.300 -0.021 0.000 1.002 56 R CA -0.701 55.367 56.100 -0.054 0.000 0.884 56 R CB 1.814 32.089 30.300 -0.042 0.000 1.173 56 R HN 0.646 nan 8.270 nan 0.000 0.464 57 A N 1.871 124.707 122.820 0.027 0.000 2.330 57 A HA 0.726 5.045 4.320 -0.001 0.000 0.327 57 A C -0.216 177.536 177.584 0.281 0.000 1.155 57 A CA -0.564 51.559 52.037 0.143 0.000 0.803 57 A CB 1.278 20.344 19.000 0.110 0.000 1.208 57 A HN 0.766 nan 8.150 nan 0.000 0.477 58 S N 1.048 116.938 115.700 0.318 0.000 2.607 58 S HA 0.766 5.235 4.470 -0.001 0.000 0.273 58 S C -1.404 173.087 174.600 -0.183 0.000 1.148 58 S CA -0.652 57.661 58.200 0.189 0.000 0.833 58 S CB 1.275 64.515 63.200 0.066 0.000 1.130 58 S HN 1.340 nan 8.310 nan 0.000 0.470 59 L N 1.169 122.123 121.223 -0.449 0.000 2.381 59 L HA 0.709 5.048 4.340 -0.001 0.000 0.274 59 L C -1.327 175.419 176.870 -0.207 0.000 0.988 59 L CA -0.121 54.368 54.840 -0.585 0.000 0.824 59 L CB 1.958 43.364 42.059 -1.088 0.000 1.263 59 L HN 0.873 nan 8.230 nan 0.000 0.410 60 Q N 3.230 122.965 119.800 -0.107 0.000 2.342 60 Q HA 0.484 4.823 4.340 -0.001 0.000 0.267 60 Q C -1.194 174.786 176.000 -0.033 0.000 1.038 60 Q CA -0.515 55.255 55.803 -0.055 0.000 0.832 60 Q CB 2.108 30.806 28.738 -0.066 0.000 1.323 60 Q HN 0.405 nan 8.270 nan 0.000 0.448 61 K N 1.355 121.680 120.400 -0.124 0.000 2.227 61 K HA 0.430 4.749 4.320 -0.001 0.000 0.280 61 K C -0.706 175.754 176.600 -0.233 0.000 1.041 61 K CA -0.616 55.437 56.287 -0.391 0.000 0.905 61 K CB 0.748 32.971 32.500 -0.462 0.000 1.068 61 K HN 0.564 nan 8.250 nan 0.000 0.470 62 V N 2.723 122.510 119.914 -0.211 0.000 2.407 62 V HA 0.535 4.654 4.120 -0.001 0.000 0.278 62 V C -0.692 175.327 176.094 -0.124 0.000 1.037 62 V CA -0.096 62.145 62.300 -0.099 0.000 0.900 62 V CB 0.768 32.597 31.823 0.010 0.000 0.983 62 V HN 1.019 nan 8.190 nan 0.000 0.459 67 S N 0.491 116.164 115.700 -0.044 0.000 2.386 67 S HA 0.560 5.029 4.470 -0.001 0.000 0.152 67 S C -0.685 173.881 174.600 -0.057 0.000 1.511 67 S CA -0.739 57.431 58.200 -0.051 0.000 1.246 67 S CB -0.475 62.707 63.200 -0.030 0.000 1.338 67 S HN 0.550 nan 8.310 nan 0.000 0.409 68 L N 2.053 123.241 121.223 -0.058 0.000 2.453 68 L HA 0.438 4.777 4.340 -0.001 0.000 0.261 68 L C 0.867 177.706 176.870 -0.050 0.000 1.179 68 L CA -0.101 54.708 54.840 -0.051 0.000 0.813 68 L CB 0.563 42.596 42.059 -0.044 0.000 1.110 68 L HN 0.665 nan 8.230 nan 0.000 0.466 69 Q N 0.772 120.547 119.800 -0.042 0.000 2.315 69 Q HA 0.019 4.359 4.340 -0.001 0.000 0.289 69 Q C -0.049 175.939 176.000 -0.020 0.000 1.044 69 Q CA 0.069 55.851 55.803 -0.034 0.000 0.920 69 Q CB 0.691 29.416 28.738 -0.023 0.000 1.214 69 Q HN 0.642 nan 8.270 nan 0.000 0.392 70 S N 2.228 117.921 115.700 -0.012 0.000 2.531 70 S HA 0.020 4.489 4.470 -0.001 0.000 0.279 70 S C 0.155 174.771 174.600 0.027 0.000 1.305 70 S CA -0.457 57.756 58.200 0.022 0.000 1.058 70 S CB 0.502 63.737 63.200 0.059 0.000 0.899 70 S HN 0.676 nan 8.310 nan 0.000 0.493 71 E N 4.451 124.666 120.200 0.026 0.000 2.474 71 E HA 0.204 4.553 4.350 -0.001 0.000 0.195 71 E C 1.416 178.036 176.600 0.034 0.000 1.039 71 E CA 0.100 56.516 56.400 0.026 0.000 0.881 71 E CB 0.041 29.749 29.700 0.013 0.000 0.970 71 E HN 0.450 nan 8.360 nan 0.000 0.486 72 R N 0.593 121.118 120.500 0.043 0.000 2.189 72 R HA 0.368 4.708 4.340 -0.001 0.000 0.203 72 R C 0.366 176.694 176.300 0.045 0.000 1.012 72 R CA 0.714 56.837 56.100 0.039 0.000 1.015 72 R CB 0.233 30.557 30.300 0.040 0.000 0.938 72 R HN 0.192 nan 8.270 nan 0.000 0.472 73 A N 1.181 124.037 122.820 0.061 0.000 2.301 73 A HA 0.502 4.821 4.320 -0.001 0.000 0.312 73 A C -0.457 177.224 177.584 0.162 0.000 1.182 73 A CA -0.154 51.941 52.037 0.097 0.000 0.826 73 A CB 0.951 19.996 19.000 0.075 0.000 1.134 73 A HN -0.006 nan 8.150 nan 0.000 0.501 74 T N 2.884 117.548 114.554 0.183 0.000 2.779 74 T HA 0.392 4.742 4.350 -0.001 0.000 0.280 74 T C -0.209 174.573 174.700 0.138 0.000 0.987 74 T CA -0.259 61.931 62.100 0.150 0.000 0.966 74 T CB 0.784 69.712 68.868 0.100 0.000 0.933 74 T HN 0.566 nan 8.240 nan 0.000 0.442 75 L N 5.064 126.343 121.223 0.093 0.000 2.477 75 L HA 0.290 4.629 4.340 -0.001 0.000 0.272 75 L C -0.357 176.440 176.870 -0.121 0.000 1.157 75 L CA 0.130 54.885 54.840 -0.142 0.000 0.889 75 L CB -0.091 41.895 42.059 -0.122 0.000 1.158 75 L HN 0.591 nan 8.230 nan 0.000 0.473 76 L N 6.762 127.884 121.223 -0.169 0.000 2.375 76 L HA 0.194 4.534 4.340 -0.001 0.000 0.276 76 L C 1.423 178.233 176.870 -0.099 0.000 1.162 76 L CA -0.263 54.515 54.840 -0.104 0.000 0.991 76 L CB 0.048 42.058 42.059 -0.083 0.000 1.315 76 L HN 0.749 nan 8.230 nan 0.000 0.431 77 E N 3.119 123.277 120.200 -0.071 0.000 2.338 77 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 77 E C 1.180 177.768 176.600 -0.020 0.000 1.007 77 E CA 0.932 57.304 56.400 -0.046 0.000 0.849 77 E CB 0.128 29.811 29.700 -0.029 0.000 0.774 77 E HN 0.757 nan 8.360 nan 0.000 0.506 78 E N 0.865 121.050 120.200 -0.026 0.000 2.409 78 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 78 E C 1.393 177.986 176.600 -0.011 0.000 1.024 78 E CA 0.644 57.035 56.400 -0.015 0.000 0.861 78 E CB -0.118 29.570 29.700 -0.021 0.000 0.788 78 E HN 0.254 nan 8.360 nan 0.000 0.521 79 Q N 0.393 120.183 119.800 -0.017 0.000 2.398 79 Q HA 0.178 4.517 4.340 -0.001 0.000 0.204 79 Q C 2.445 178.455 176.000 0.018 0.000 0.932 79 Q CA 0.057 55.851 55.803 -0.014 0.000 0.916 79 Q CB 0.107 28.827 28.738 -0.030 0.000 1.024 79 Q HN 0.383 nan 8.270 nan 0.000 0.504 80 L N 0.937 122.202 121.223 0.070 0.000 2.013 80 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 80 L C -0.562 176.415 176.870 0.178 0.000 1.073 80 L CA 1.583 56.547 54.840 0.207 0.000 0.753 80 L CB -1.875 40.295 42.059 0.186 0.000 0.890 80 L HN 0.123 nan 8.230 nan 0.000 0.432 81 P HA -0.166 nan 4.420 nan 0.000 0.219 81 P C 1.392 178.685 177.300 -0.012 0.000 1.146 81 P CA 1.357 64.487 63.100 0.048 0.000 0.808 81 P CB 0.020 31.735 31.700 0.026 0.000 0.779 82 L N -2.494 118.698 121.223 -0.051 0.000 2.629 82 L HA 0.329 4.668 4.340 -0.001 0.000 0.230 82 L C 1.221 177.957 176.870 -0.224 0.000 1.151 82 L CA 0.322 55.101 54.840 -0.101 0.000 0.924 82 L CB -1.002 41.014 42.059 -0.072 0.000 1.137 82 L HN 0.059 nan 8.230 nan 0.000 0.457 83 G N 1.120 109.684 108.800 -0.394 0.000 2.198 83 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 83 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 83 G C 0.063 174.403 174.900 -0.932 0.000 1.042 83 G CA 0.252 44.732 45.100 -1.034 0.000 0.791 83 G HN 0.406 nan 8.290 nan 0.000 0.502 84 K N -0.201 119.963 120.400 -0.394 0.000 2.471 84 K HA 0.717 5.036 4.320 -0.001 0.000 0.252 84 K C -0.151 176.533 176.600 0.140 0.000 0.938 84 K CA -0.271 55.967 56.287 -0.083 0.000 0.796 84 K CB 1.454 33.914 32.500 -0.066 0.000 1.161 84 K HN 0.652 nan 8.250 nan 0.000 0.425 85 A N 5.444 128.399 122.820 0.226 0.000 2.253 85 A HA 0.427 4.746 4.320 -0.001 0.000 0.316 85 A C -1.182 176.312 177.584 -0.150 0.000 1.327 85 A CA -0.730 51.327 52.037 0.032 0.000 0.917 85 A CB 0.409 19.517 19.000 0.180 0.000 1.162 85 A HN 0.578 nan 8.150 nan 0.000 0.535 86 L N 3.832 124.839 121.223 -0.360 0.000 2.356 86 L HA 0.685 5.025 4.340 -0.001 0.000 0.277 86 L C -1.831 174.796 176.870 -0.404 0.000 0.996 86 L CA -0.403 54.306 54.840 -0.219 0.000 0.822 86 L CB 0.998 43.006 42.059 -0.086 0.000 1.256 86 L HN 0.636 nan 8.230 nan 0.000 0.413 87 F N 4.132 124.081 119.950 -0.001 0.000 2.460 87 F HA 0.364 4.890 4.527 -0.001 0.000 0.341 87 F C 0.368 176.150 175.800 -0.030 0.000 1.130 87 F CA -0.614 57.377 58.000 -0.014 0.000 0.962 87 F CB 1.126 40.090 39.000 -0.059 0.000 1.171 87 F HN 0.423 nan 8.300 nan 0.000 0.436 88 H N 5.205 124.318 119.070 0.071 0.000 2.517 88 H HA 0.529 5.085 4.556 -0.001 0.000 0.317 88 H C -1.006 174.324 175.328 0.003 0.000 1.080 88 H CA -0.351 55.703 56.048 0.010 0.000 1.301 88 H CB 1.065 30.826 29.762 -0.002 0.000 1.425 88 H HN 0.613 nan 8.280 nan 0.000 0.471 89 I N 8.863 129.202 120.570 -0.384 0.000 2.382 89 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 89 I C -2.359 173.536 176.117 -0.371 0.000 1.002 89 I CA -2.041 59.104 61.300 -0.258 0.000 1.135 89 I CB 2.192 40.067 38.000 -0.208 0.000 1.288 89 I HN 0.420 nan 8.210 nan 0.000 0.448 90 P HA 0.066 nan 4.420 nan 0.000 0.282 90 P C 0.044 177.310 177.300 -0.056 0.000 1.249 90 P CA -0.170 62.892 63.100 -0.064 0.000 0.806 90 P CB 1.452 33.203 31.700 0.086 0.000 0.984 91 S N 0.703 116.377 115.700 -0.044 0.000 3.484 91 S HA -0.105 4.364 4.470 -0.001 0.000 0.384 91 S C 0.091 174.661 174.600 -0.051 0.000 0.932 91 S CA -0.096 58.082 58.200 -0.036 0.000 1.293 91 S CB -1.415 61.774 63.200 -0.018 0.000 0.919 91 S HN 0.294 nan 8.310 nan 0.000 0.540 92 V N 4.441 124.314 119.914 -0.067 0.000 2.599 92 V HA 0.148 4.267 4.120 -0.001 0.000 0.300 92 V C 0.805 176.856 176.094 -0.071 0.000 1.034 92 V CA 0.441 62.700 62.300 -0.069 0.000 1.115 92 V CB 1.101 32.879 31.823 -0.075 0.000 0.934 92 V HN 0.644 nan 8.190 nan 0.000 0.485 93 Q N 2.768 122.522 119.800 -0.076 0.000 2.378 93 Q HA 0.439 4.778 4.340 -0.001 0.000 0.276 93 Q C 1.081 176.990 176.000 -0.152 0.000 1.083 93 Q CA -0.790 54.949 55.803 -0.106 0.000 0.856 93 Q CB 1.701 30.388 28.738 -0.086 0.000 1.383 93 Q HN 0.388 nan 8.270 nan 0.000 0.458 94 V N 1.391 121.162 119.914 -0.238 0.000 2.380 94 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 94 V C 2.156 178.125 176.094 -0.207 0.000 1.063 94 V CA 2.611 64.694 62.300 -0.362 0.000 1.055 94 V CB -0.652 30.851 31.823 -0.533 0.000 0.657 94 V HN 0.706 nan 8.190 nan 0.000 0.455 95 R N 0.259 120.677 120.500 -0.136 0.000 2.285 95 R HA -0.093 4.246 4.340 -0.001 0.000 0.213 95 R C 1.198 177.468 176.300 -0.049 0.000 1.068 95 R CA 1.563 57.612 56.100 -0.085 0.000 1.004 95 R CB -0.484 29.775 30.300 -0.068 0.000 0.873 95 R HN 0.444 nan 8.270 nan 0.000 0.467 96 D N 1.551 121.933 120.400 -0.030 0.000 2.340 96 D HA -0.026 4.614 4.640 -0.001 0.000 0.220 96 D C 0.301 176.670 176.300 0.114 0.000 1.039 96 D CA 0.545 54.579 54.000 0.058 0.000 0.866 96 D CB 0.396 41.226 40.800 0.049 0.000 0.913 96 D HN 0.367 nan 8.370 nan 0.000 0.523 97 S N -0.114 115.602 115.700 0.027 0.000 2.593 97 S HA 0.525 4.994 4.470 -0.001 0.000 0.269 97 S C 0.726 175.359 174.600 0.055 0.000 1.334 97 S CA 0.225 58.462 58.200 0.061 0.000 1.015 97 S CB 2.016 65.219 63.200 0.005 0.000 0.912 97 S HN 0.348 nan 8.310 nan 0.000 0.541 98 G N 0.642 109.497 108.800 0.092 0.000 2.318 98 G HA2 0.047 4.006 3.960 -0.001 0.000 0.367 98 G HA3 0.047 4.006 3.960 -0.001 0.000 0.367 98 G C -1.314 173.621 174.900 0.059 0.000 1.260 98 G CA -0.589 44.523 45.100 0.020 0.000 1.055 98 G HN 0.961 nan 8.290 nan 0.000 0.484 99 Q N -0.627 119.148 119.800 -0.041 0.000 2.230 99 Q HA 0.701 5.040 4.340 -0.001 0.000 0.253 99 Q C -1.221 174.731 176.000 -0.080 0.000 0.919 99 Q CA -0.629 55.205 55.803 0.053 0.000 0.908 99 Q CB 1.027 29.785 28.738 0.034 0.000 1.245 99 Q HN 0.518 nan 8.270 nan 0.000 0.437 100 Y N 0.865 121.226 120.300 0.101 0.000 2.570 100 Y HA 0.499 5.048 4.550 -0.002 0.000 0.345 100 Y C -0.328 175.639 175.900 0.112 0.000 1.014 100 Y CA -1.040 57.091 58.100 0.052 0.000 1.063 100 Y CB 1.897 40.330 38.460 -0.046 0.000 1.272 100 Y HN 0.486 nan 8.280 nan 0.000 0.477 101 R N 1.266 121.856 120.500 0.151 0.000 2.480 101 R HA 0.573 4.912 4.340 -0.001 0.000 0.306 101 R C -1.822 174.436 176.300 -0.070 0.000 0.958 101 R CA -0.487 55.587 56.100 -0.043 0.000 0.861 101 R CB 1.271 31.466 30.300 -0.175 0.000 1.171 101 R HN 0.847 nan 8.270 nan 0.000 0.445 102 c N 7.030 125.606 118.600 -0.040 0.000 2.225 102 c HA 0.460 5.029 4.570 -0.001 0.000 0.328 102 c C -0.453 173.702 174.090 0.109 0.000 1.187 102 c CA -0.685 55.643 56.329 -0.001 0.000 1.665 102 c CB -0.464 42.111 42.510 0.109 0.000 2.253 102 c HN 0.704 nan 8.230 nan 0.000 0.497 103 L N 7.696 128.988 121.223 0.115 0.000 2.322 103 L HA 0.847 5.186 4.340 -0.001 0.000 0.281 103 L C -0.836 176.168 176.870 0.224 0.000 1.014 103 L CA 0.100 55.059 54.840 0.200 0.000 0.815 103 L CB 1.694 43.828 42.059 0.125 0.000 1.247 103 L HN 0.454 nan 8.230 nan 0.000 0.421 104 V N 6.304 126.386 119.914 0.280 0.000 2.577 104 V HA 0.520 4.639 4.120 -0.001 0.000 0.303 104 V C -0.212 176.038 176.094 0.259 0.000 1.042 104 V CA -0.440 61.987 62.300 0.212 0.000 0.872 104 V CB 1.654 33.583 31.823 0.176 0.000 0.998 104 V HN 0.652 nan 8.190 nan 0.000 0.423 105 I N 3.838 124.435 120.570 0.045 0.000 2.404 105 I HA 0.560 4.729 4.170 -0.001 0.000 0.293 105 I C -0.493 175.441 176.117 -0.304 0.000 0.992 105 I CA -0.363 60.913 61.300 -0.039 0.000 1.149 105 I CB 1.824 39.815 38.000 -0.016 0.000 1.315 105 I HN 0.676 nan 8.210 nan 0.000 0.446 106 C N 6.427 125.415 119.300 -0.521 0.000 2.547 106 C HA 0.734 5.193 4.460 -0.001 0.000 0.327 106 C C 0.938 175.733 174.990 -0.324 0.000 1.076 106 C CA 0.543 59.225 59.018 -0.559 0.000 1.390 106 C CB -0.764 26.332 27.740 -1.074 0.000 1.918 106 C HN 1.149 nan 8.230 nan 0.000 0.438 107 G N 4.602 113.294 108.800 -0.180 0.000 2.622 107 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.307 107 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.307 107 G C 0.798 175.662 174.900 -0.061 0.000 1.226 107 G CA 0.280 45.321 45.100 -0.098 0.000 0.997 107 G HN 2.181 nan 8.290 nan 0.000 0.551 108 A N 0.506 123.313 122.820 -0.023 0.000 2.929 108 A HA 0.818 5.137 4.320 -0.001 0.000 0.279 108 A C 0.716 178.355 177.584 0.092 0.000 1.418 108 A CA 1.421 53.474 52.037 0.028 0.000 1.035 108 A CB -1.097 17.921 19.000 0.030 0.000 1.047 108 A HN 2.376 nan 8.150 nan 0.000 0.609 109 A N 0.268 123.145 122.820 0.094 0.000 2.606 109 A HA 0.822 5.141 4.320 -0.001 0.000 0.293 109 A C -1.139 176.631 177.584 0.310 0.000 1.082 109 A CA -0.531 51.629 52.037 0.205 0.000 0.685 109 A CB 1.287 20.361 19.000 0.123 0.000 1.284 109 A HN 1.145 nan 8.150 nan 0.000 0.408 110 W N 0.611 122.010 121.300 0.165 0.000 3.066 110 W HA 0.794 5.453 4.660 -0.002 0.000 0.330 110 W C -2.105 174.616 176.519 0.337 0.000 1.253 110 W CA -0.648 56.840 57.345 0.238 0.000 1.187 110 W CB 0.738 30.277 29.460 0.133 0.000 1.434 110 W HN 0.822 nan 8.180 nan 0.000 0.572 111 D N -0.032 120.564 120.400 0.327 0.000 2.671 111 D HA 0.632 5.271 4.640 -0.001 0.000 0.273 111 D C -1.663 174.756 176.300 0.198 0.000 1.264 111 D CA -0.181 53.784 54.000 -0.059 0.000 0.788 111 D CB 2.036 42.725 40.800 -0.185 0.000 1.324 111 D HN 0.433 nan 8.370 nan 0.000 0.424 112 Y N -1.605 118.647 120.300 -0.081 0.000 2.638 112 Y HA 0.751 5.300 4.550 -0.002 0.000 0.335 112 Y C -1.284 174.535 175.900 -0.135 0.000 1.155 112 Y CA -0.965 57.098 58.100 -0.060 0.000 1.046 112 Y CB 1.236 39.668 38.460 -0.048 0.000 1.303 112 Y HN 0.025 nan 8.280 nan 0.000 0.460 113 K N 0.890 121.288 120.400 -0.003 0.000 2.482 113 K HA 0.407 4.726 4.320 -0.001 0.000 0.257 113 K C -2.006 174.531 176.600 -0.106 0.000 0.969 113 K CA -0.970 55.279 56.287 -0.063 0.000 0.842 113 K CB 2.573 35.083 32.500 0.017 0.000 1.359 113 K HN 0.788 nan 8.250 nan 0.000 0.441 114 Y N 0.837 121.240 120.300 0.173 0.000 2.334 114 Y HA 0.514 5.063 4.550 -0.001 0.000 0.328 114 Y C 0.283 176.275 175.900 0.154 0.000 1.130 114 Y CA -0.579 57.621 58.100 0.166 0.000 1.163 114 Y CB 1.141 39.689 38.460 0.146 0.000 1.207 114 Y HN 0.195 nan 8.280 nan 0.000 0.471 115 L N 1.902 123.325 121.223 0.333 0.000 2.388 115 L HA 0.649 4.988 4.340 -0.001 0.000 0.264 115 L C -0.663 176.391 176.870 0.305 0.000 0.998 115 L CA -0.783 54.230 54.840 0.288 0.000 0.817 115 L CB 2.522 44.709 42.059 0.213 0.000 1.338 115 L HN 0.513 nan 8.230 nan 0.000 0.414 116 T N 1.448 116.171 114.554 0.282 0.000 2.792 116 T HA 0.489 4.838 4.350 -0.001 0.000 0.280 116 T C -0.500 174.352 174.700 0.253 0.000 0.990 116 T CA -0.392 61.856 62.100 0.246 0.000 0.960 116 T CB 2.007 70.976 68.868 0.168 0.000 0.939 116 T HN 0.176 nan 8.240 nan 0.000 0.439 117 V N 4.909 124.969 119.914 0.242 0.000 2.350 117 V HA 0.386 4.505 4.120 -0.001 0.000 0.276 117 V C 0.088 176.269 176.094 0.146 0.000 1.028 117 V CA -0.675 61.734 62.300 0.182 0.000 0.860 117 V CB 1.143 33.049 31.823 0.138 0.000 0.990 117 V HN 0.706 nan 8.190 nan 0.000 0.453 118 K N 3.913 124.388 120.400 0.126 0.000 2.206 118 K HA 0.708 5.027 4.320 -0.001 0.000 0.264 118 K C -0.574 176.083 176.600 0.094 0.000 0.967 118 K CA -0.581 55.767 56.287 0.103 0.000 0.844 118 K CB 2.236 34.788 32.500 0.087 0.000 1.099 118 K HN 0.595 nan 8.250 nan 0.000 0.441 119 V N -0.285 119.689 119.914 0.101 0.000 2.881 119 V HA 0.666 4.785 4.120 -0.001 0.000 0.316 119 V C -0.765 175.443 176.094 0.189 0.000 1.070 119 V CA -0.860 61.481 62.300 0.068 0.000 0.976 119 V CB 1.440 33.218 31.823 -0.076 0.000 1.038 119 V HN 0.873 nan 8.190 nan 0.000 0.446 120 K N 2.130 122.611 120.400 0.135 0.000 2.508 120 K HA 0.918 5.237 4.320 -0.001 0.000 0.260 120 K C -1.217 175.442 176.600 0.099 0.000 0.949 120 K CA -0.636 55.756 56.287 0.174 0.000 0.834 120 K CB 2.530 35.094 32.500 0.105 0.000 1.365 120 K HN 1.449 nan 8.250 nan 0.000 0.437 121 A N 1.573 124.449 122.820 0.093 0.000 2.442 121 A HA 0.461 4.780 4.320 -0.001 0.000 0.284 121 A C -0.928 176.602 177.584 -0.089 0.000 1.058 121 A CA -0.781 51.246 52.037 -0.016 0.000 0.738 121 A CB 1.502 20.474 19.000 -0.046 0.000 1.242 121 A HN 0.612 nan 8.150 nan 0.000 0.421 122 S N 1.051 116.718 115.700 -0.056 0.000 2.560 122 S HA 0.198 4.668 4.470 -0.001 0.000 0.284 122 S C -0.325 174.214 174.600 -0.102 0.000 1.327 122 S CA 0.439 58.626 58.200 -0.022 0.000 1.055 122 S CB -0.113 63.090 63.200 0.003 0.000 0.868 122 S HN 0.505 nan 8.310 nan 0.000 0.506 123 Y N 2.352 122.621 120.300 -0.052 0.000 2.724 123 Y HA 0.135 4.684 4.550 -0.001 0.000 0.354 123 Y C 1.055 176.845 175.900 -0.184 0.000 1.270 123 Y CA -0.311 57.708 58.100 -0.134 0.000 1.902 123 Y CB -0.126 38.237 38.460 -0.163 0.000 1.981 123 Y HN 0.620 nan 8.280 nan 0.000 0.428 124 M N 0.395 119.966 119.600 -0.048 0.000 2.466 124 M HA 0.093 4.572 4.480 -0.001 0.000 0.265 124 M C 0.821 177.078 176.300 -0.072 0.000 1.122 124 M CA 0.970 56.243 55.300 -0.046 0.000 1.157 124 M CB 0.326 32.907 32.600 -0.031 0.000 1.352 124 M HN 0.216 nan 8.290 nan 0.000 0.464 125 R N 1.543 121.991 120.500 -0.086 0.000 2.205 125 R HA 0.404 4.743 4.340 -0.001 0.000 0.342 125 R C -1.477 174.751 176.300 -0.120 0.000 1.058 125 R CA -0.076 55.977 56.100 -0.078 0.000 0.904 125 R CB -0.135 30.133 30.300 -0.054 0.000 1.089 125 R HN 0.318 nan 8.270 nan 0.000 0.471 126 I N 4.509 125.002 120.570 -0.129 0.000 2.328 126 I HA 0.174 4.343 4.170 -0.001 0.000 0.287 126 I C -0.484 175.605 176.117 -0.048 0.000 1.012 126 I CA -0.799 60.401 61.300 -0.167 0.000 1.195 126 I CB 1.583 39.443 38.000 -0.234 0.000 1.350 126 I HN 0.429 nan 8.210 nan 0.000 0.464 127 D N 4.906 125.301 120.400 -0.008 0.000 2.304 127 D HA 0.303 4.942 4.640 -0.001 0.000 0.250 127 D C 0.238 176.586 176.300 0.079 0.000 1.107 127 D CA 0.101 54.123 54.000 0.037 0.000 0.885 127 D CB 1.628 42.455 40.800 0.044 0.000 1.192 127 D HN 0.520 nan 8.370 nan 0.000 0.436 128 T N -0.279 114.327 114.554 0.087 0.000 2.887 128 T HA 0.791 5.141 4.350 -0.001 0.000 0.288 128 T C 0.002 174.769 174.700 0.113 0.000 1.021 128 T CA -1.047 61.129 62.100 0.125 0.000 1.000 128 T CB 2.034 70.981 68.868 0.131 0.000 1.034 128 T HN 0.250 nan 8.240 nan 0.000 0.467 129 R N 1.085 121.663 120.500 0.130 0.000 2.725 129 R HA 0.668 5.007 4.340 -0.001 0.000 0.277 129 R C -1.111 175.245 176.300 0.094 0.000 0.987 129 R CA -0.862 55.296 56.100 0.097 0.000 0.901 129 R CB 2.235 32.584 30.300 0.082 0.000 1.207 129 R HN 0.666 nan 8.270 nan 0.000 0.463 130 I N 3.636 124.249 120.570 0.070 0.000 2.436 130 I HA 0.476 4.645 4.170 -0.001 0.000 0.289 130 I C -0.768 175.367 176.117 0.030 0.000 1.010 130 I CA -0.720 60.611 61.300 0.051 0.000 1.098 130 I CB 1.572 39.610 38.000 0.065 0.000 1.266 130 I HN 0.268 nan 8.210 nan 0.000 0.434 131 L N 5.502 126.730 121.223 0.009 0.000 2.409 131 L HA 0.483 4.822 4.340 -0.001 0.000 0.262 131 L C -0.488 176.376 176.870 -0.011 0.000 0.992 131 L CA -0.815 54.027 54.840 0.003 0.000 0.817 131 L CB 2.447 44.507 42.059 0.001 0.000 1.350 131 L HN 0.633 nan 8.230 nan 0.000 0.411 132 E N 1.621 121.818 120.200 -0.005 0.000 2.200 132 E HA 0.401 4.750 4.350 -0.001 0.000 0.283 132 E C -0.972 175.620 176.600 -0.015 0.000 1.015 132 E CA -0.812 55.581 56.400 -0.011 0.000 0.819 132 E CB 1.898 31.596 29.700 -0.002 0.000 1.081 132 E HN 0.213 nan 8.360 nan 0.000 0.397 133 V N 4.910 124.809 119.914 -0.024 0.000 2.405 133 V HA 0.144 4.263 4.120 -0.001 0.000 0.264 133 V C -1.992 174.091 176.094 -0.017 0.000 1.048 133 V CA -1.642 60.644 62.300 -0.024 0.000 0.966 133 V CB 0.158 31.960 31.823 -0.036 0.000 1.015 133 V HN 0.700 nan 8.190 nan 0.000 0.477 134 P HA 0.260 nan 4.420 nan 0.000 0.264 134 P C 1.081 178.375 177.300 -0.010 0.000 1.193 134 P CA 1.398 64.493 63.100 -0.009 0.000 0.763 134 P CB 0.800 32.497 31.700 -0.006 0.000 0.810 135 G N 2.728 111.523 108.800 -0.009 0.000 2.729 135 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.216 135 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.216 135 G C 1.289 176.182 174.900 -0.011 0.000 1.252 135 G CA 0.607 45.701 45.100 -0.009 0.000 0.751 135 G HN 0.604 nan 8.290 nan 0.000 0.527 136 T N -0.847 113.698 114.554 -0.015 0.000 2.985 136 T HA 0.376 4.726 4.350 -0.001 0.000 0.266 136 T C 2.809 177.498 174.700 -0.018 0.000 1.076 136 T CA 2.186 64.275 62.100 -0.019 0.000 1.135 136 T CB -0.158 68.694 68.868 -0.026 0.000 0.890 136 T HN 2.500 nan 8.240 nan 0.000 0.480 137 G N 1.150 109.941 108.800 -0.016 0.000 2.205 137 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.261 137 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.261 137 G C -0.091 174.797 174.900 -0.019 0.000 0.980 137 G CA 0.301 45.393 45.100 -0.013 0.000 0.632 137 G HN 0.684 nan 8.290 nan 0.000 0.533 138 E N -0.457 119.725 120.200 -0.030 0.000 2.371 138 E HA 0.511 4.860 4.350 -0.001 0.000 0.257 138 E C -0.042 176.525 176.600 -0.054 0.000 1.134 138 E CA -0.219 56.153 56.400 -0.047 0.000 0.919 138 E CB 2.221 31.884 29.700 -0.062 0.000 1.025 138 E HN 0.244 nan 8.360 nan 0.000 0.438 139 V N 1.435 121.302 119.914 -0.079 0.000 2.630 139 V HA 0.179 4.298 4.120 -0.001 0.000 0.305 139 V C -0.907 175.098 176.094 -0.147 0.000 1.046 139 V CA -0.319 61.928 62.300 -0.089 0.000 0.934 139 V CB 1.683 33.465 31.823 -0.069 0.000 1.003 139 V HN 0.613 nan 8.190 nan 0.000 0.451 140 Q N 5.150 124.878 119.800 -0.121 0.000 2.341 140 Q HA 0.470 4.809 4.340 -0.001 0.000 0.268 140 Q C -1.914 174.008 176.000 -0.130 0.000 1.013 140 Q CA -0.804 54.913 55.803 -0.143 0.000 0.798 140 Q CB 1.579 30.265 28.738 -0.086 0.000 1.253 140 Q HN 0.578 nan 8.270 nan 0.000 0.457 141 L N 3.090 124.181 121.223 -0.220 0.000 2.317 141 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 141 L C -0.167 176.712 176.870 0.016 0.000 1.024 141 L CA -0.324 54.444 54.840 -0.120 0.000 0.810 141 L CB 1.546 43.435 42.059 -0.283 0.000 1.240 141 L HN 0.630 nan 8.230 nan 0.000 0.427 142 T N 1.686 116.358 114.554 0.196 0.000 2.848 142 T HA 0.510 4.859 4.350 -0.001 0.000 0.285 142 T C -0.535 174.379 174.700 0.356 0.000 0.995 142 T CA -0.307 61.959 62.100 0.276 0.000 0.970 142 T CB 1.555 70.520 68.868 0.161 0.000 0.976 142 T HN 0.552 nan 8.240 nan 0.000 0.441 143 c N 2.669 121.514 118.600 0.409 0.000 2.456 143 c HA 0.764 5.333 4.570 -0.001 0.000 0.325 143 c C -0.071 174.231 174.090 0.354 0.000 1.217 143 c CA -0.638 55.880 56.329 0.317 0.000 1.687 143 c CB 1.119 43.786 42.510 0.263 0.000 2.270 143 c HN 0.910 nan 8.230 nan 0.000 0.499 144 Q N 1.453 121.417 119.800 0.272 0.000 2.289 144 Q HA 0.703 5.042 4.340 -0.001 0.000 0.270 144 Q C -1.346 174.721 176.000 0.112 0.000 1.038 144 Q CA -0.158 55.795 55.803 0.251 0.000 0.812 144 Q CB 1.924 30.765 28.738 0.172 0.000 1.300 144 Q HN 0.958 nan 8.270 nan 0.000 0.427 145 A N 3.470 126.370 122.820 0.135 0.000 2.594 145 A HA 0.781 5.100 4.320 -0.001 0.000 0.295 145 A C -1.520 176.181 177.584 0.194 0.000 1.071 145 A CA -0.776 51.259 52.037 -0.004 0.000 0.685 145 A CB 1.754 20.502 19.000 -0.420 0.000 1.285 145 A HN 0.769 nan 8.150 nan 0.000 0.405 146 R N 0.050 120.566 120.500 0.027 0.000 2.589 146 R HA 0.764 5.103 4.340 -0.001 0.000 0.293 146 R C 0.222 176.222 176.300 -0.499 0.000 0.963 146 R CA -0.019 56.044 56.100 -0.061 0.000 0.905 146 R CB 2.192 32.469 30.300 -0.039 0.000 1.144 146 R HN 1.282 nan 8.270 nan 0.000 0.459 147 G N 0.717 109.074 108.800 -0.739 0.000 2.427 147 G HA2 0.328 4.287 3.960 -0.001 0.000 0.306 147 G HA3 0.328 4.287 3.960 -0.001 0.000 0.306 147 G C -2.333 172.368 174.900 -0.331 0.000 1.280 147 G CA -0.419 44.050 45.100 -1.052 0.000 0.837 147 G HN 0.425 nan 8.290 nan 0.000 0.482 148 Y N 0.078 120.233 120.300 -0.243 0.000 2.521 148 Y HA 0.561 5.110 4.550 -0.001 0.000 0.332 148 Y C -2.535 173.438 175.900 0.121 0.000 1.121 148 Y CA -1.122 57.038 58.100 0.100 0.000 1.037 148 Y CB 2.692 41.182 38.460 0.051 0.000 1.330 148 Y HN 0.565 nan 8.280 nan 0.000 0.452 149 P HA 0.070 nan 4.420 nan 0.000 0.317 149 P C -1.092 175.982 177.300 -0.377 0.000 1.316 149 P CA -0.387 62.226 63.100 -0.812 0.000 0.744 149 P CB 0.477 31.813 31.700 -0.607 0.000 1.521 150 L N -0.255 120.507 121.223 -0.767 0.000 2.462 150 L HA 0.359 4.698 4.340 -0.001 0.000 0.272 150 L C -0.105 176.514 176.870 -0.419 0.000 1.166 150 L CA -0.188 54.122 54.840 -0.883 0.000 0.880 150 L CB -1.054 40.293 42.059 -1.187 0.000 1.142 150 L HN 0.306 nan 8.230 nan 0.000 0.473 151 A N 5.050 127.626 122.820 -0.407 0.000 2.302 151 A HA 0.546 4.865 4.320 -0.001 0.000 0.285 151 A C -0.087 177.293 177.584 -0.340 0.000 1.105 151 A CA -0.560 51.176 52.037 -0.501 0.000 0.816 151 A CB 0.300 18.702 19.000 -0.996 0.000 1.067 151 A HN 0.806 nan 8.150 nan 0.000 0.489 152 E N -0.181 119.879 120.200 -0.233 0.000 2.248 152 E HA 0.545 4.895 4.350 -0.001 0.000 0.272 152 E C -1.196 175.238 176.600 -0.278 0.000 1.008 152 E CA -0.690 55.612 56.400 -0.165 0.000 0.856 152 E CB 1.902 31.595 29.700 -0.011 0.000 1.120 152 E HN 0.347 nan 8.360 nan 0.000 0.397 153 V N 1.695 121.416 119.914 -0.322 0.000 2.604 153 V HA 0.436 4.555 4.120 -0.001 0.000 0.305 153 V C -0.357 175.583 176.094 -0.256 0.000 1.043 153 V CA -0.613 61.389 62.300 -0.496 0.000 0.888 153 V CB 1.679 33.054 31.823 -0.747 0.000 0.995 153 V HN 0.820 nan 8.190 nan 0.000 0.429 154 S N 2.387 117.928 115.700 -0.265 0.000 2.599 154 S HA 0.800 5.269 4.470 -0.001 0.000 0.287 154 S C -1.784 172.715 174.600 -0.170 0.000 1.105 154 S CA -0.805 57.339 58.200 -0.093 0.000 0.899 154 S CB 1.758 64.928 63.200 -0.049 0.000 1.100 154 S HN 0.508 nan 8.310 nan 0.000 0.482 155 W N 1.173 122.457 121.300 -0.027 0.000 2.475 155 W HA 0.509 5.169 4.660 -0.001 0.000 0.317 155 W C 0.307 176.852 176.519 0.044 0.000 1.046 155 W CA -0.501 56.860 57.345 0.027 0.000 1.215 155 W CB 1.347 30.833 29.460 0.043 0.000 1.335 155 W HN 0.785 nan 8.180 nan 0.000 0.471 156 Q N 3.743 123.678 119.800 0.226 0.000 2.313 156 Q HA 0.018 4.357 4.340 -0.001 0.000 0.266 156 Q C 0.403 176.492 176.000 0.148 0.000 0.989 156 Q CA 0.414 56.295 55.803 0.131 0.000 0.890 156 Q CB 0.267 29.050 28.738 0.077 0.000 1.200 156 Q HN 0.527 nan 8.270 nan 0.000 0.396 157 N N 1.644 120.400 118.700 0.095 0.000 2.727 157 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 157 N C -1.684 173.894 175.510 0.114 0.000 1.048 157 N CA 0.769 53.864 53.050 0.075 0.000 0.714 157 N CB -1.256 37.255 38.487 0.040 0.000 0.959 157 N HN 0.242 nan 8.380 nan 0.000 0.544 158 V N 0.553 120.555 119.914 0.146 0.000 2.483 158 V HA 0.292 4.411 4.120 -0.001 0.000 0.297 158 V C 1.386 177.531 176.094 0.084 0.000 1.027 158 V CA -0.035 62.356 62.300 0.153 0.000 0.855 158 V CB 1.947 33.900 31.823 0.217 0.000 0.995 158 V HN 0.401 nan 8.190 nan 0.000 0.424 159 S N 3.718 119.450 115.700 0.053 0.000 2.406 159 S HA 0.035 4.504 4.470 -0.001 0.000 0.224 159 S C 0.729 175.332 174.600 0.004 0.000 1.030 159 S CA 0.247 58.462 58.200 0.025 0.000 0.958 159 S CB -0.034 63.176 63.200 0.018 0.000 0.811 159 S HN 0.452 nan 8.310 nan 0.000 0.489 160 V N 4.816 124.721 119.914 -0.015 0.000 2.485 160 V HA 0.229 4.348 4.120 -0.001 0.000 0.287 160 V C -2.196 173.858 176.094 -0.067 0.000 1.022 160 V CA -1.367 60.901 62.300 -0.053 0.000 1.067 160 V CB -0.157 31.611 31.823 -0.093 0.000 0.967 160 V HN 0.328 nan 8.190 nan 0.000 0.479 161 P HA 0.350 nan 4.420 nan 0.000 0.271 161 P C -0.286 176.962 177.300 -0.087 0.000 1.216 161 P CA 0.011 63.087 63.100 -0.039 0.000 0.776 161 P CB 0.707 32.394 31.700 -0.023 0.000 0.881 162 A N 2.566 125.347 122.820 -0.065 0.000 2.252 162 A HA 0.362 4.681 4.320 -0.001 0.000 0.305 162 A C 0.041 177.615 177.584 -0.017 0.000 1.097 162 A CA -0.583 51.392 52.037 -0.104 0.000 0.849 162 A CB 0.341 19.313 19.000 -0.047 0.000 1.142 162 A HN 0.635 nan 8.150 nan 0.000 0.499 163 N N 0.408 119.101 118.700 -0.013 0.000 2.444 163 N HA 0.331 5.071 4.740 -0.001 0.000 0.262 163 N C -1.284 174.260 175.510 0.055 0.000 0.974 163 N CA 0.022 53.081 53.050 0.014 0.000 0.933 163 N CB 0.937 39.422 38.487 -0.004 0.000 1.137 163 N HN 0.522 nan 8.380 nan 0.000 0.498 164 T N 1.676 116.264 114.554 0.056 0.000 2.829 164 T HA 0.506 4.856 4.350 -0.001 0.000 0.280 164 T C -0.570 174.170 174.700 0.067 0.000 0.999 164 T CA -0.418 61.721 62.100 0.065 0.000 0.983 164 T CB 1.544 70.432 68.868 0.034 0.000 0.968 164 T HN 0.378 nan 8.240 nan 0.000 0.446 165 S N 1.445 117.200 115.700 0.092 0.000 2.685 165 S HA 0.695 5.164 4.470 -0.001 0.000 0.282 165 S C -1.362 173.344 174.600 0.176 0.000 1.159 165 S CA -1.062 57.185 58.200 0.079 0.000 0.833 165 S CB 1.634 64.851 63.200 0.027 0.000 1.151 165 S HN 0.951 nan 8.310 nan 0.000 0.485 166 H N -0.655 118.484 119.070 0.116 0.000 3.016 166 H HA 0.770 5.325 4.556 -0.001 0.000 0.362 166 H C -1.399 174.029 175.328 0.166 0.000 1.233 166 H CA -0.949 55.205 56.048 0.176 0.000 1.124 166 H CB 0.900 30.809 29.762 0.245 0.000 1.850 166 H HN 0.762 nan 8.280 nan 0.000 0.549 167 I N -0.941 119.802 120.570 0.289 0.000 3.206 167 I HA 0.653 4.822 4.170 -0.001 0.000 0.313 167 I C -0.808 175.447 176.117 0.230 0.000 1.103 167 I CA -1.494 59.925 61.300 0.198 0.000 0.985 167 I CB 2.432 40.495 38.000 0.104 0.000 1.240 167 I HN 0.235 nan 8.210 nan 0.000 0.464 168 R N 1.833 122.395 120.500 0.103 0.000 2.428 168 R HA 0.445 4.784 4.340 -0.001 0.000 0.294 168 R C -0.220 176.082 176.300 0.004 0.000 1.000 168 R CA -0.520 55.573 56.100 -0.013 0.000 0.960 168 R CB 1.458 31.710 30.300 -0.080 0.000 1.076 168 R HN 0.921 nan 8.270 nan 0.000 0.475 169 T N -1.154 113.393 114.554 -0.012 0.000 2.847 169 T HA 0.264 4.613 4.350 -0.001 0.000 0.279 169 T C -1.603 173.082 174.700 -0.026 0.000 0.984 169 T CA -1.576 60.522 62.100 -0.005 0.000 0.988 169 T CB 1.064 69.930 68.868 -0.002 0.000 1.040 169 T HN 0.190 nan 8.240 nan 0.000 0.528 170 P HA -0.029 nan 4.420 nan 0.000 0.219 170 P C 0.780 178.055 177.300 -0.042 0.000 1.146 170 P CA 0.953 64.037 63.100 -0.027 0.000 0.808 170 P CB 0.010 31.699 31.700 -0.019 0.000 0.779 171 E N -1.917 118.253 120.200 -0.049 0.000 2.489 171 E HA 0.258 4.607 4.350 -0.001 0.000 0.193 171 E C 1.415 177.954 176.600 -0.101 0.000 1.057 171 E CA 0.637 56.996 56.400 -0.068 0.000 0.866 171 E CB -0.640 29.022 29.700 -0.064 0.000 0.916 171 E HN 0.172 nan 8.360 nan 0.000 0.500 172 G N 0.150 108.889 108.800 -0.101 0.000 2.175 172 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 172 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 172 G C 0.228 175.039 174.900 -0.148 0.000 0.982 172 G CA -0.019 44.996 45.100 -0.142 0.000 0.641 172 G HN 0.205 nan 8.290 nan 0.000 0.527 173 L N -0.417 120.755 121.223 -0.084 0.000 2.476 173 L HA 0.459 4.798 4.340 -0.001 0.000 0.255 173 L C 0.789 177.653 176.870 -0.011 0.000 1.218 173 L CA -0.703 54.154 54.840 0.027 0.000 0.819 173 L CB 0.251 42.314 42.059 0.006 0.000 1.119 173 L HN 0.112 nan 8.230 nan 0.000 0.485 174 Y N 0.268 120.672 120.300 0.172 0.000 2.320 174 Y HA 0.227 4.777 4.550 -0.001 0.000 0.334 174 Y C 0.311 176.327 175.900 0.194 0.000 1.055 174 Y CA -0.210 57.998 58.100 0.181 0.000 1.143 174 Y CB 1.094 39.654 38.460 0.166 0.000 1.193 174 Y HN 0.428 nan 8.280 nan 0.000 0.477 175 Q N 3.472 123.478 119.800 0.342 0.000 2.368 175 Q HA 0.512 4.852 4.340 -0.001 0.000 0.256 175 Q C -1.743 174.481 176.000 0.373 0.000 0.980 175 Q CA -0.558 55.424 55.803 0.299 0.000 0.887 175 Q CB 0.906 29.758 28.738 0.191 0.000 1.221 175 Q HN 0.581 nan 8.270 nan 0.000 0.458 176 V N 4.044 124.219 119.914 0.435 0.000 2.398 176 V HA 0.418 4.537 4.120 -0.001 0.000 0.286 176 V C -0.211 176.100 176.094 0.362 0.000 1.026 176 V CA -0.398 62.141 62.300 0.398 0.000 0.868 176 V CB 1.794 33.847 31.823 0.383 0.000 0.982 176 V HN 0.813 nan 8.190 nan 0.000 0.443 177 T N 3.467 118.174 114.554 0.255 0.000 2.812 177 T HA 0.442 4.791 4.350 -0.001 0.000 0.282 177 T C -0.370 174.437 174.700 0.178 0.000 0.990 177 T CA -0.370 61.865 62.100 0.225 0.000 0.960 177 T CB 1.518 70.490 68.868 0.173 0.000 0.948 177 T HN 0.605 nan 8.240 nan 0.000 0.438 178 S N 2.427 118.256 115.700 0.214 0.000 2.519 178 S HA 0.708 5.177 4.470 -0.001 0.000 0.309 178 S C -0.833 173.979 174.600 0.353 0.000 1.100 178 S CA -0.544 57.807 58.200 0.251 0.000 1.059 178 S CB 0.653 63.992 63.200 0.231 0.000 1.008 178 S HN 0.481 nan 8.310 nan 0.000 0.478 179 V N 5.693 125.722 119.914 0.193 0.000 2.487 179 V HA 0.598 4.718 4.120 -0.001 0.000 0.298 179 V C -0.754 175.239 176.094 -0.167 0.000 1.028 179 V CA -0.750 61.576 62.300 0.044 0.000 0.860 179 V CB 1.431 33.263 31.823 0.015 0.000 0.991 179 V HN 0.784 nan 8.190 nan 0.000 0.427 180 L N 5.629 126.590 121.223 -0.436 0.000 2.333 180 L HA 0.688 5.027 4.340 -0.001 0.000 0.280 180 L C -0.363 176.215 176.870 -0.486 0.000 1.004 180 L CA -0.203 54.234 54.840 -0.672 0.000 0.820 180 L CB 1.534 42.729 42.059 -1.439 0.000 1.247 180 L HN 0.649 nan 8.230 nan 0.000 0.416 181 R N 6.316 126.604 120.500 -0.353 0.000 2.439 181 R HA 0.819 5.158 4.340 -0.001 0.000 0.310 181 R C -1.619 174.536 176.300 -0.242 0.000 0.955 181 R CA -0.570 55.376 56.100 -0.257 0.000 0.853 181 R CB 1.089 31.291 30.300 -0.164 0.000 1.171 181 R HN 0.821 nan 8.270 nan 0.000 0.449 182 L N -0.145 120.936 121.223 -0.237 0.000 2.720 182 L HA 0.594 4.933 4.340 -0.001 0.000 0.261 182 L C -1.346 175.456 176.870 -0.114 0.000 1.046 182 L CA -1.394 53.341 54.840 -0.175 0.000 0.886 182 L CB 1.891 43.825 42.059 -0.209 0.000 1.493 182 L HN 0.309 nan 8.230 nan 0.000 0.407 183 K N 2.285 122.652 120.400 -0.056 0.000 2.412 183 K HA 0.274 4.593 4.320 -0.001 0.000 0.284 183 K C -2.413 174.202 176.600 0.024 0.000 1.046 183 K CA -1.432 54.845 56.287 -0.017 0.000 0.999 183 K CB 0.308 32.807 32.500 -0.002 0.000 0.941 183 K HN 0.437 nan 8.250 nan 0.000 0.474 184 P HA -0.015 nan 4.420 nan 0.000 0.269 184 P C -0.428 176.939 177.300 0.111 0.000 1.252 184 P CA -0.103 63.064 63.100 0.112 0.000 0.780 184 P CB 0.414 32.163 31.700 0.081 0.000 0.829 185 Q N 4.088 123.980 119.800 0.154 0.000 2.267 185 Q HA 0.374 4.713 4.340 -0.001 0.000 0.255 185 Q C -2.439 173.587 176.000 0.045 0.000 0.923 185 Q CA -2.536 53.315 55.803 0.080 0.000 0.925 185 Q CB -0.271 28.506 28.738 0.065 0.000 1.195 185 Q HN 0.321 nan 8.270 nan 0.000 0.417 186 P HA -0.133 nan 4.420 nan 0.000 0.263 186 P C 0.335 177.627 177.300 -0.013 0.000 1.168 186 P CA 0.902 64.008 63.100 0.010 0.000 0.759 186 P CB 0.329 32.033 31.700 0.006 0.000 0.782 187 S N 1.097 116.790 115.700 -0.012 0.000 3.358 187 S HA -0.238 4.231 4.470 -0.001 0.000 0.309 187 S C 0.444 175.001 174.600 -0.072 0.000 1.247 187 S CA 0.757 58.939 58.200 -0.029 0.000 0.961 187 S CB -1.066 62.120 63.200 -0.024 0.000 1.074 187 S HN 0.587 nan 8.310 nan 0.000 0.625 188 R N 1.605 122.035 120.500 -0.116 0.000 2.265 188 R HA 0.324 4.663 4.340 -0.001 0.000 0.319 188 R C 0.034 176.125 176.300 -0.347 0.000 1.006 188 R CA -0.357 55.577 56.100 -0.277 0.000 0.880 188 R CB 0.509 30.558 30.300 -0.419 0.000 1.077 188 R HN 0.626 nan 8.270 nan 0.000 0.454 189 N N 3.236 121.757 118.700 -0.298 0.000 2.508 189 N HA 0.179 4.918 4.740 -0.001 0.000 0.285 189 N C -1.087 174.211 175.510 -0.352 0.000 1.144 189 N CA -0.093 52.844 53.050 -0.188 0.000 0.978 189 N CB 0.750 39.209 38.487 -0.047 0.000 1.180 189 N HN 0.230 nan 8.380 nan 0.000 0.484 190 F N -0.515 119.521 119.950 0.142 0.000 2.482 190 F HA 0.376 4.902 4.527 -0.002 0.000 0.331 190 F C 0.619 176.575 175.800 0.259 0.000 1.115 190 F CA -0.862 57.279 58.000 0.236 0.000 0.955 190 F CB 2.051 41.228 39.000 0.294 0.000 1.136 190 F HN 0.431 nan 8.300 nan 0.000 0.452 191 S N 3.042 118.970 115.700 0.380 0.000 2.498 191 S HA 0.554 5.023 4.470 -0.001 0.000 0.317 191 S C -0.668 173.916 174.600 -0.027 0.000 1.090 191 S CA -0.749 57.546 58.200 0.159 0.000 1.089 191 S CB 0.145 63.396 63.200 0.085 0.000 0.997 191 S HN 0.789 nan 8.310 nan 0.000 0.470 192 c N 5.491 123.877 118.600 -0.356 0.000 2.330 192 c HA 0.760 5.329 4.570 -0.001 0.000 0.344 192 c C -0.056 173.837 174.090 -0.328 0.000 1.273 192 c CA -0.999 54.813 56.329 -0.861 0.000 1.879 192 c CB -0.821 40.886 42.510 -1.339 0.000 2.376 192 c HN 0.829 nan 8.230 nan 0.000 0.534 193 M N 3.426 122.823 119.600 -0.337 0.000 2.125 193 M HA 0.416 4.895 4.480 -0.001 0.000 0.321 193 M C -1.273 174.953 176.300 -0.122 0.000 0.983 193 M CA -0.034 55.210 55.300 -0.093 0.000 0.934 193 M CB 1.305 33.863 32.600 -0.070 0.000 1.542 193 M HN 0.598 nan 8.290 nan 0.000 0.424 194 F N 3.062 122.945 119.950 -0.112 0.000 2.411 194 F HA 0.281 4.807 4.527 -0.001 0.000 0.355 194 F C -0.344 175.446 175.800 -0.017 0.000 1.117 194 F CA -0.323 57.593 58.000 -0.141 0.000 1.139 194 F CB 0.733 39.606 39.000 -0.211 0.000 1.120 194 F HN 0.591 nan 8.300 nan 0.000 0.493 195 W N 6.686 127.905 121.300 -0.136 0.000 2.318 195 W HA 0.279 4.939 4.660 -0.001 0.000 0.315 195 W C -0.886 175.551 176.519 -0.137 0.000 1.033 195 W CA -0.802 56.478 57.345 -0.110 0.000 1.275 195 W CB 1.164 30.551 29.460 -0.121 0.000 1.250 195 W HN 0.357 nan 8.180 nan 0.000 0.421 196 N N 4.743 123.048 118.700 -0.659 0.000 2.678 196 N HA 0.238 4.977 4.740 -0.001 0.000 0.231 196 N C 0.814 175.725 175.510 -0.999 0.000 1.038 196 N CA 0.386 53.081 53.050 -0.592 0.000 0.932 196 N CB 1.366 39.741 38.487 -0.187 0.000 1.176 196 N HN 0.512 nan 8.380 nan 0.000 0.511 197 A N 3.102 125.303 122.820 -1.032 0.000 1.908 197 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 197 A C 1.521 178.761 177.584 -0.573 0.000 1.181 197 A CA 1.513 52.988 52.037 -0.937 0.000 0.627 197 A CB -0.744 17.977 19.000 -0.465 0.000 0.818 197 A HN 0.829 nan 8.150 nan 0.000 0.445 198 H N -1.434 117.460 119.070 -0.294 0.000 2.423 198 H HA 0.031 4.586 4.556 -0.001 0.000 0.297 198 H C 1.111 176.354 175.328 -0.142 0.000 1.075 198 H CA 1.425 57.377 56.048 -0.161 0.000 1.342 198 H CB 0.035 29.726 29.762 -0.117 0.000 1.395 198 H HN 0.342 nan 8.280 nan 0.000 0.530 199 M N 0.235 119.775 119.600 -0.099 0.000 2.576 199 M HA 0.141 4.620 4.480 -0.001 0.000 0.322 199 M C 0.007 176.210 176.300 -0.162 0.000 1.184 199 M CA 0.020 55.274 55.300 -0.076 0.000 0.967 199 M CB 0.127 32.715 32.600 -0.020 0.000 1.372 199 M HN 0.040 nan 8.290 nan 0.000 0.509 200 K N 1.920 122.131 120.400 -0.316 0.000 3.177 200 K HA -0.208 4.111 4.320 -0.001 0.000 0.266 200 K C -0.009 176.452 176.600 -0.232 0.000 0.937 200 K CA 0.844 56.938 56.287 -0.323 0.000 0.702 200 K CB -1.186 31.317 32.500 0.006 0.000 1.365 200 K HN 0.546 nan 8.250 nan 0.000 0.466 201 E N 0.985 120.929 120.200 -0.427 0.000 2.199 201 E HA 0.392 4.741 4.350 -0.001 0.000 0.265 201 E C -1.399 175.212 176.600 0.019 0.000 0.882 201 E CA -0.819 55.522 56.400 -0.098 0.000 0.759 201 E CB 1.136 30.805 29.700 -0.052 0.000 1.148 201 E HN 0.215 nan 8.360 nan 0.000 0.412 202 L N 4.348 125.729 121.223 0.264 0.000 2.296 202 L HA 0.532 4.871 4.340 -0.001 0.000 0.286 202 L C -0.687 176.287 176.870 0.173 0.000 1.023 202 L CA -0.006 55.022 54.840 0.313 0.000 0.812 202 L CB 1.565 43.824 42.059 0.334 0.000 1.223 202 L HN 0.665 nan 8.230 nan 0.000 0.421 203 T N 0.823 115.475 114.554 0.163 0.000 2.924 203 T HA 0.923 5.272 4.350 -0.001 0.000 0.291 203 T C -0.453 174.323 174.700 0.125 0.000 1.045 203 T CA -0.340 61.825 62.100 0.109 0.000 1.015 203 T CB 1.739 70.648 68.868 0.068 0.000 1.103 203 T HN 0.742 nan 8.240 nan 0.000 0.496 204 S N -0.344 115.400 115.700 0.073 0.000 2.588 204 S HA 0.859 5.328 4.470 -0.001 0.000 0.269 204 S C -1.192 173.427 174.600 0.032 0.000 1.157 204 S CA -0.853 57.389 58.200 0.070 0.000 0.824 204 S CB 1.295 64.524 63.200 0.048 0.000 1.126 204 S HN 1.686 nan 8.310 nan 0.000 0.464 205 A N 0.974 123.811 122.820 0.027 0.000 2.475 205 A HA 0.837 5.156 4.320 -0.001 0.000 0.301 205 A C -1.073 176.540 177.584 0.047 0.000 1.059 205 A CA -0.863 51.191 52.037 0.029 0.000 0.710 205 A CB 0.959 19.976 19.000 0.027 0.000 1.288 205 A HN 0.851 nan 8.150 nan 0.000 0.408 206 I N 1.881 122.491 120.570 0.066 0.000 2.359 206 I HA 0.397 4.566 4.170 -0.001 0.000 0.294 206 I C -0.641 175.555 176.117 0.131 0.000 0.987 206 I CA -0.297 61.061 61.300 0.097 0.000 1.225 206 I CB 1.546 39.588 38.000 0.069 0.000 1.366 206 I HN 0.464 nan 8.210 nan 0.000 0.466 207 I N 4.734 125.427 120.570 0.205 0.000 2.362 207 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 207 I C -0.702 175.541 176.117 0.211 0.000 0.994 207 I CA -0.426 61.009 61.300 0.225 0.000 1.158 207 I CB 1.635 39.827 38.000 0.319 0.000 1.315 207 I HN 0.540 nan 8.210 nan 0.000 0.451 208 D N 8.485 128.973 120.400 0.146 0.000 2.373 208 D HA 0.422 5.061 4.640 -0.001 0.000 0.227 208 D C -2.185 174.191 176.300 0.127 0.000 1.091 208 D CA -1.304 52.767 54.000 0.118 0.000 0.840 208 D CB 1.188 42.031 40.800 0.071 0.000 1.060 208 D HN 0.176 nan 8.370 nan 0.000 0.502 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.182 63.100 0.138 0.000 0.800 209 P CB 0.000 31.812 31.700 0.186 0.000 0.726