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 2jdl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GVVTSNIALL LNRNNMA 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 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.722 32.600 0.203 0.000 1.302 2 V N 3.726 123.758 119.914 0.197 0.000 2.406 2 V HA 0.659 4.780 4.120 0.001 0.000 0.272 2 V C 0.006 176.299 176.094 0.333 0.000 1.043 2 V CA -0.216 62.236 62.300 0.254 0.000 0.915 2 V CB 1.312 33.276 31.823 0.236 0.000 0.988 2 V HN 0.872 nan 8.190 nan 0.000 0.466 3 S N 4.734 120.616 115.700 0.304 0.000 2.568 3 S HA 0.787 5.258 4.470 0.001 0.000 0.302 3 S C -1.010 173.670 174.600 0.134 0.000 1.082 3 S CA -0.464 57.874 58.200 0.230 0.000 1.009 3 S CB 1.938 65.248 63.200 0.182 0.000 1.069 3 S HN 0.553 nan 8.310 nan 0.000 0.500 4 F N 2.216 121.992 119.950 -0.290 0.000 2.562 4 F HA 0.494 5.021 4.527 0.001 0.000 0.319 4 F C -0.658 174.989 175.800 -0.255 0.000 1.154 4 F CA -0.976 56.738 58.000 -0.476 0.000 0.931 4 F CB 1.214 39.455 39.000 -1.266 0.000 1.198 4 F HN 0.484 nan 8.300 nan 0.000 0.444 5 R N 6.614 126.729 120.500 -0.641 0.000 2.294 5 R HA 0.360 4.701 4.340 0.001 0.000 0.319 5 R C 0.463 176.265 176.300 -0.830 0.000 0.984 5 R CA -0.842 54.930 56.100 -0.546 0.000 0.861 5 R CB 1.601 31.733 30.300 -0.279 0.000 1.104 5 R HN 0.620 nan 8.270 nan 0.000 0.451 6 L N 1.486 122.349 121.223 -0.600 0.000 2.376 6 L HA -0.026 4.315 4.340 0.001 0.000 0.219 6 L C 0.940 177.758 176.870 -0.087 0.000 1.133 6 L CA 1.371 55.937 54.840 -0.457 0.000 0.816 6 L CB -0.553 41.237 42.059 -0.448 0.000 0.933 6 L HN 0.585 nan 8.230 nan 0.000 0.449 7 S N -0.757 114.913 115.700 -0.050 0.000 2.430 7 S HA 0.477 4.948 4.470 0.001 0.000 0.289 7 S C 1.099 175.687 174.600 -0.021 0.000 1.143 7 S CA 0.101 58.355 58.200 0.091 0.000 1.067 7 S CB 1.240 64.502 63.200 0.103 0.000 0.964 7 S HN 0.511 nan 8.310 nan 0.000 0.485 8 G N 2.269 111.061 108.800 -0.013 0.000 2.148 8 G HA2 -0.101 3.860 3.960 0.001 0.000 0.254 8 G HA3 -0.101 3.860 3.960 0.001 0.000 0.254 8 G C 0.412 175.314 174.900 0.004 0.000 0.981 8 G CA -0.096 44.995 45.100 -0.016 0.000 0.670 8 G HN 1.698 nan 8.290 nan 0.000 0.528 9 A N 0.307 123.127 122.820 0.000 0.000 2.540 9 A HA 0.620 4.940 4.320 0.001 0.000 0.239 9 A C 0.992 178.657 177.584 0.134 0.000 1.061 9 A CA 1.568 53.645 52.037 0.067 0.000 0.758 9 A CB 0.162 19.195 19.000 0.054 0.000 0.991 9 A HN 1.899 nan 8.150 nan 0.000 0.502 10 T N -0.742 113.926 114.554 0.190 0.000 2.910 10 T HA 0.510 4.861 4.350 0.001 0.000 0.287 10 T C 1.162 175.982 174.700 0.199 0.000 1.050 10 T CA 0.037 62.227 62.100 0.150 0.000 1.011 10 T CB 1.207 70.141 68.868 0.109 0.000 1.195 10 T HN 0.413 nan 8.240 nan 0.000 0.540 11 S N 0.763 116.548 115.700 0.141 0.000 2.374 11 S HA -0.166 4.304 4.470 0.001 0.000 0.227 11 S C 2.216 176.923 174.600 0.178 0.000 1.037 11 S CA 1.807 60.099 58.200 0.154 0.000 1.024 11 S CB -0.777 62.474 63.200 0.086 0.000 0.861 11 S HN 0.827 nan 8.310 nan 0.000 0.456 12 S N 1.519 117.301 115.700 0.137 0.000 2.356 12 S HA -0.139 4.332 4.470 0.001 0.000 0.223 12 S C 2.163 176.855 174.600 0.153 0.000 1.032 12 S CA 1.835 60.106 58.200 0.119 0.000 1.005 12 S CB -0.522 62.731 63.200 0.089 0.000 0.867 12 S HN 0.679 nan 8.310 nan 0.000 0.449 13 S N -0.466 115.363 115.700 0.215 0.000 2.428 13 S HA -0.098 4.373 4.470 0.001 0.000 0.230 13 S C 1.809 176.647 174.600 0.396 0.000 1.014 13 S CA 0.914 59.291 58.200 0.294 0.000 0.957 13 S CB -0.903 62.488 63.200 0.319 0.000 0.784 13 S HN 0.669 nan 8.310 nan 0.000 0.499 14 Y N 2.815 123.250 120.300 0.224 0.000 2.181 14 Y HA 0.103 4.654 4.550 0.001 0.000 0.288 14 Y C 2.480 178.365 175.900 -0.026 0.000 1.146 14 Y CA 1.053 59.128 58.100 -0.042 0.000 1.164 14 Y CB -1.053 37.415 38.460 0.013 0.000 0.982 14 Y HN 0.316 nan 8.280 nan 0.000 0.515 15 G N -0.885 107.909 108.800 -0.011 0.000 2.422 15 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 15 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 15 G C 1.716 176.547 174.900 -0.114 0.000 1.146 15 G CA 1.277 46.319 45.100 -0.097 0.000 0.769 15 G HN 0.356 nan 8.290 nan 0.000 0.547 16 V N 0.547 120.453 119.914 -0.012 0.000 2.283 16 V HA -0.072 4.049 4.120 0.001 0.000 0.243 16 V C 2.294 178.391 176.094 0.004 0.000 1.039 16 V CA 1.595 63.907 62.300 0.020 0.000 1.016 16 V CB -0.717 31.158 31.823 0.087 0.000 0.650 16 V HN 0.353 nan 8.190 nan 0.000 0.449 17 F N 1.031 120.885 119.950 -0.160 0.000 2.045 17 F HA -0.273 4.254 4.527 0.001 0.000 0.297 17 F C 2.178 177.809 175.800 -0.282 0.000 1.114 17 F CA 1.903 59.765 58.000 -0.229 0.000 1.207 17 F CB -0.526 38.162 39.000 -0.521 0.000 0.964 17 F HN 0.047 nan 8.300 nan 0.000 0.486 18 I N -0.262 119.840 120.570 -0.781 0.000 2.353 18 I HA -0.206 3.965 4.170 0.001 0.000 0.248 18 I C 2.551 178.392 176.117 -0.459 0.000 1.119 18 I CA 1.333 62.139 61.300 -0.824 0.000 1.417 18 I CB -1.704 35.825 38.000 -0.785 0.000 1.078 18 I HN 0.162 nan 8.210 nan 0.000 0.421 19 S N 1.413 116.936 115.700 -0.295 0.000 2.359 19 S HA -0.170 4.300 4.470 0.001 0.000 0.224 19 S C 1.754 176.261 174.600 -0.156 0.000 1.035 19 S CA 1.431 59.525 58.200 -0.178 0.000 1.018 19 S CB -0.265 62.871 63.200 -0.107 0.000 0.876 19 S HN 0.456 nan 8.310 nan 0.000 0.448 20 N N 1.403 120.018 118.700 -0.142 0.000 2.120 20 N HA -0.036 4.705 4.740 0.001 0.000 0.188 20 N C 1.637 177.072 175.510 -0.125 0.000 1.024 20 N CA 0.614 53.612 53.050 -0.087 0.000 0.852 20 N CB -0.753 37.732 38.487 -0.004 0.000 1.003 20 N HN 0.245 nan 8.380 nan 0.000 0.424 21 L N 1.836 122.907 121.223 -0.254 0.000 1.971 21 L HA -0.162 4.179 4.340 0.001 0.000 0.215 21 L C 2.043 178.793 176.870 -0.200 0.000 1.072 21 L CA 1.738 56.410 54.840 -0.280 0.000 0.758 21 L CB -0.690 41.036 42.059 -0.555 0.000 0.889 21 L HN 0.040 nan 8.230 nan 0.000 0.433 22 R N -0.333 120.039 120.500 -0.212 0.000 2.103 22 R HA -0.197 4.144 4.340 0.001 0.000 0.242 22 R C 2.196 178.437 176.300 -0.099 0.000 1.142 22 R CA 1.951 57.962 56.100 -0.148 0.000 0.960 22 R CB -0.391 29.825 30.300 -0.140 0.000 0.858 22 R HN 0.392 nan 8.270 nan 0.000 0.439 23 K N -0.095 120.252 120.400 -0.088 0.000 2.504 23 K HA 0.034 4.354 4.320 0.001 0.000 0.195 23 K C 1.582 178.155 176.600 -0.044 0.000 1.036 23 K CA 0.686 56.940 56.287 -0.056 0.000 0.984 23 K CB 0.290 32.764 32.500 -0.045 0.000 0.788 23 K HN 0.169 nan 8.250 nan 0.000 0.488 24 A N 0.675 123.464 122.820 -0.052 0.000 2.208 24 A HA 0.091 4.412 4.320 0.001 0.000 0.209 24 A C 0.558 178.119 177.584 -0.039 0.000 1.161 24 A CA 0.197 52.214 52.037 -0.034 0.000 0.782 24 A CB -0.070 18.915 19.000 -0.026 0.000 0.816 24 A HN 0.115 nan 8.150 nan 0.000 0.477 25 L N 1.474 122.667 121.223 -0.050 0.000 2.265 25 L HA 0.330 4.670 4.340 0.001 0.000 0.288 25 L C -2.460 174.385 176.870 -0.042 0.000 1.058 25 L CA -2.109 52.702 54.840 -0.049 0.000 0.809 25 L CB 0.907 42.934 42.059 -0.053 0.000 1.179 25 L HN 0.001 nan 8.230 nan 0.000 0.429 26 P HA 0.069 nan 4.420 nan 0.000 0.267 26 P C -1.039 176.239 177.300 -0.038 0.000 1.200 26 P CA -0.142 62.933 63.100 -0.041 0.000 0.772 26 P CB 0.456 32.127 31.700 -0.048 0.000 0.855 27 N N 1.591 120.270 118.700 -0.034 0.000 2.400 27 N HA 0.098 4.839 4.740 0.001 0.000 0.288 27 N C 0.891 176.380 175.510 -0.035 0.000 1.024 27 N CA -0.481 52.550 53.050 -0.032 0.000 0.894 27 N CB 1.216 39.686 38.487 -0.029 0.000 1.173 27 N HN 0.383 nan 8.380 nan 0.000 0.487 28 E N 2.564 122.741 120.200 -0.038 0.000 2.150 28 E HA -0.100 4.250 4.350 0.001 0.000 0.193 28 E C -0.052 176.524 176.600 -0.040 0.000 0.985 28 E CA 1.477 57.853 56.400 -0.040 0.000 0.814 28 E CB 0.345 30.018 29.700 -0.045 0.000 0.752 28 E HN 0.775 nan 8.360 nan 0.000 0.466 29 R N -3.365 117.111 120.500 -0.040 0.000 3.135 29 R HA 0.310 4.651 4.340 0.001 0.000 0.276 29 R C -1.267 175.008 176.300 -0.041 0.000 0.925 29 R CA -0.962 55.112 56.100 -0.043 0.000 0.809 29 R CB 0.360 30.630 30.300 -0.052 0.000 1.511 29 R HN -0.181 nan 8.270 nan 0.000 0.486 30 K N 0.540 120.912 120.400 -0.047 0.000 2.259 30 K HA 0.580 4.901 4.320 0.001 0.000 0.249 30 K C -1.093 175.461 176.600 -0.077 0.000 0.942 30 K CA -0.811 55.451 56.287 -0.042 0.000 0.816 30 K CB 2.077 34.559 32.500 -0.030 0.000 1.155 30 K HN 0.346 nan 8.250 nan 0.000 0.428 31 L N 3.196 124.379 121.223 -0.066 0.000 2.356 31 L HA 0.348 4.689 4.340 0.001 0.000 0.277 31 L C -0.776 176.066 176.870 -0.047 0.000 0.996 31 L CA -0.824 53.912 54.840 -0.173 0.000 0.822 31 L CB 0.894 42.887 42.059 -0.109 0.000 1.256 31 L HN 0.643 nan 8.230 nan 0.000 0.413 32 Y N 2.071 122.376 120.300 0.008 0.000 3.491 32 Y HA -0.319 4.231 4.550 0.001 0.000 0.215 32 Y C 0.833 176.741 175.900 0.014 0.000 1.219 32 Y CA 0.853 58.962 58.100 0.016 0.000 1.485 32 Y CB -2.149 36.329 38.460 0.030 0.000 1.450 32 Y HN 0.820 nan 8.280 nan 0.000 0.603 33 D N -1.998 118.449 120.400 0.079 0.000 3.077 33 D HA -0.234 4.407 4.640 0.001 0.000 0.217 33 D C -0.089 176.243 176.300 0.052 0.000 1.162 33 D CA 1.573 55.604 54.000 0.052 0.000 0.943 33 D CB -1.123 39.709 40.800 0.054 0.000 1.122 33 D HN 0.555 nan 8.370 nan 0.000 0.413 34 I N 0.746 121.358 120.570 0.070 0.000 2.331 34 I HA 0.257 4.428 4.170 0.001 0.000 0.292 34 I C -2.142 173.991 176.117 0.026 0.000 0.998 34 I CA -1.924 59.408 61.300 0.055 0.000 1.267 34 I CB 1.284 39.335 38.000 0.084 0.000 1.386 34 I HN -0.342 nan 8.210 nan 0.000 0.476 35 P HA -0.000 nan 4.420 nan 0.000 0.264 35 P C -0.781 176.518 177.300 -0.001 0.000 1.193 35 P CA -0.143 62.956 63.100 -0.003 0.000 0.763 35 P CB 0.462 32.157 31.700 -0.009 0.000 0.810 36 L N 5.437 126.648 121.223 -0.019 0.000 2.272 36 L HA 0.311 4.652 4.340 0.001 0.000 0.289 36 L C -0.654 176.198 176.870 -0.031 0.000 1.032 36 L CA -0.345 54.476 54.840 -0.032 0.000 0.810 36 L CB 0.203 42.233 42.059 -0.047 0.000 1.205 36 L HN 0.211 nan 8.230 nan 0.000 0.422 37 L N 5.015 126.222 121.223 -0.027 0.000 2.452 37 L HA 0.336 4.677 4.340 0.001 0.000 0.267 37 L C 0.695 177.540 176.870 -0.041 0.000 1.188 37 L CA -0.621 54.205 54.840 -0.023 0.000 0.821 37 L CB 0.156 42.220 42.059 0.008 0.000 1.102 37 L HN 0.578 nan 8.230 nan 0.000 0.470 38 R N 1.116 121.590 120.500 -0.042 0.000 2.643 38 R HA 0.063 4.404 4.340 0.001 0.000 0.270 38 R C 1.036 177.306 176.300 -0.049 0.000 1.061 38 R CA -0.103 55.968 56.100 -0.049 0.000 1.107 38 R CB 0.566 30.834 30.300 -0.054 0.000 0.999 38 R HN 0.653 nan 8.270 nan 0.000 0.460 39 S N 0.243 115.914 115.700 -0.049 0.000 2.387 39 S HA -0.072 4.399 4.470 0.001 0.000 0.226 39 S C 0.867 175.442 174.600 -0.042 0.000 1.026 39 S CA 0.920 59.094 58.200 -0.044 0.000 0.972 39 S CB 0.125 63.300 63.200 -0.042 0.000 0.814 39 S HN 0.636 nan 8.310 nan 0.000 0.477 40 S N -0.332 115.336 115.700 -0.052 0.000 2.543 40 S HA 0.696 5.167 4.470 0.001 0.000 0.271 40 S C -1.521 173.032 174.600 -0.079 0.000 1.148 40 S CA -0.769 57.395 58.200 -0.060 0.000 0.914 40 S CB 0.751 63.925 63.200 -0.045 0.000 1.096 40 S HN 0.233 nan 8.310 nan 0.000 0.471 41 L N 4.254 125.410 121.223 -0.111 0.000 2.393 41 L HA 0.651 4.991 4.340 0.001 0.000 0.260 41 L C -2.174 174.610 176.870 -0.144 0.000 1.002 41 L CA -2.353 52.411 54.840 -0.127 0.000 0.818 41 L CB 2.666 44.629 42.059 -0.161 0.000 1.369 41 L HN 0.511 nan 8.230 nan 0.000 0.412 42 P HA 0.051 nan 4.420 nan 0.000 0.270 42 P C 0.502 177.666 177.300 -0.228 0.000 1.223 42 P CA -0.177 62.852 63.100 -0.118 0.000 0.785 42 P CB 0.685 32.343 31.700 -0.071 0.000 0.923 43 G N 0.836 109.478 108.800 -0.263 0.000 2.448 43 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 43 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 43 G C 1.470 175.818 174.900 -0.919 0.000 1.127 43 G CA 0.954 45.649 45.100 -0.675 0.000 0.766 43 G HN 0.623 nan 8.290 nan 0.000 0.552 44 S N -0.589 114.860 115.700 -0.417 0.000 2.515 44 S HA 0.028 4.498 4.470 0.001 0.000 0.231 44 S C 1.827 176.344 174.600 -0.138 0.000 0.987 44 S CA 0.958 59.054 58.200 -0.173 0.000 0.936 44 S CB 0.028 63.238 63.200 0.017 0.000 0.766 44 S HN 0.519 nan 8.310 nan 0.000 0.528 45 Q N -0.310 119.375 119.800 -0.192 0.000 2.217 45 Q HA 0.345 4.686 4.340 0.001 0.000 0.217 45 Q C 1.802 177.658 176.000 -0.240 0.000 0.844 45 Q CA -0.270 55.439 55.803 -0.156 0.000 0.957 45 Q CB 0.286 28.954 28.738 -0.117 0.000 1.127 45 Q HN 0.488 nan 8.270 nan 0.000 0.503 46 R N -0.023 120.213 120.500 -0.440 0.000 2.240 46 R HA 0.037 4.377 4.340 0.001 0.000 0.203 46 R C -0.493 175.351 176.300 -0.760 0.000 1.011 46 R CA 0.645 56.334 56.100 -0.686 0.000 1.007 46 R CB 0.504 30.192 30.300 -1.021 0.000 0.911 46 R HN 0.046 nan 8.270 nan 0.000 0.468 47 Y N -0.656 119.582 120.300 -0.103 0.000 2.409 47 Y HA 0.606 5.156 4.550 0.001 0.000 0.343 47 Y C -0.106 175.769 175.900 -0.043 0.000 0.973 47 Y CA -1.139 56.925 58.100 -0.059 0.000 1.064 47 Y CB 1.976 40.399 38.460 -0.062 0.000 1.207 47 Y HN -0.067 nan 8.280 nan 0.000 0.452 48 A N 3.527 126.412 122.820 0.108 0.000 2.380 48 A HA 0.883 5.203 4.320 0.001 0.000 0.315 48 A C -1.379 176.242 177.584 0.062 0.000 1.101 48 A CA -0.876 51.200 52.037 0.065 0.000 0.771 48 A CB 1.019 20.040 19.000 0.035 0.000 1.287 48 A HN 0.768 nan 8.150 nan 0.000 0.436 49 L N 1.486 122.729 121.223 0.033 0.000 2.295 49 L HA 0.567 4.908 4.340 0.001 0.000 0.285 49 L C -1.026 175.752 176.870 -0.153 0.000 1.035 49 L CA -0.457 54.361 54.840 -0.037 0.000 0.806 49 L CB 1.267 43.313 42.059 -0.021 0.000 1.214 49 L HN 0.537 nan 8.230 nan 0.000 0.426 50 I N 2.322 122.791 120.570 -0.170 0.000 2.436 50 I HA 0.325 4.496 4.170 0.001 0.000 0.289 50 I C -0.332 175.666 176.117 -0.199 0.000 1.010 50 I CA -0.164 61.094 61.300 -0.069 0.000 1.098 50 I CB 1.340 39.423 38.000 0.139 0.000 1.266 50 I HN 0.440 nan 8.210 nan 0.000 0.434 51 H N 7.132 126.306 119.070 0.173 0.000 2.481 51 H HA 0.526 5.082 4.556 0.001 0.000 0.333 51 H C -1.072 174.285 175.328 0.048 0.000 1.066 51 H CA -0.744 55.370 56.048 0.110 0.000 1.209 51 H CB 1.813 31.628 29.762 0.087 0.000 1.445 51 H HN 0.183 nan 8.280 nan 0.000 0.488 52 L N 3.356 124.647 121.223 0.114 0.000 2.356 52 L HA 0.313 4.654 4.340 0.001 0.000 0.277 52 L C 0.390 177.228 176.870 -0.053 0.000 0.996 52 L CA -0.424 54.420 54.840 0.006 0.000 0.822 52 L CB 1.679 43.750 42.059 0.019 0.000 1.256 52 L HN 0.535 nan 8.230 nan 0.000 0.413 53 T N 2.766 117.239 114.554 -0.136 0.000 2.770 53 T HA 0.362 4.713 4.350 0.001 0.000 0.283 53 T C 0.357 174.910 174.700 -0.245 0.000 0.988 53 T CA -0.743 61.251 62.100 -0.177 0.000 0.957 53 T CB 1.467 70.243 68.868 -0.154 0.000 0.930 53 T HN 0.637 nan 8.240 nan 0.000 0.443 54 N N 1.743 120.283 118.700 -0.267 0.000 2.327 54 N HA 0.071 4.811 4.740 0.001 0.000 0.257 54 N C 0.699 176.072 175.510 -0.230 0.000 1.281 54 N CA -0.498 52.349 53.050 -0.338 0.000 0.942 54 N CB 0.151 38.447 38.487 -0.319 0.000 1.199 54 N HN 0.391 nan 8.380 nan 0.000 0.532 55 Y N -1.327 118.904 120.300 -0.115 0.000 2.315 55 Y HA 0.015 4.565 4.550 0.001 0.000 0.288 55 Y C 2.228 178.074 175.900 -0.089 0.000 1.154 55 Y CA 1.240 59.281 58.100 -0.098 0.000 1.229 55 Y CB -1.167 37.250 38.460 -0.072 0.000 0.980 55 Y HN 0.703 nan 8.280 nan 0.000 0.540 56 A N -0.467 122.375 122.820 0.036 0.000 2.259 56 A HA 0.075 4.396 4.320 0.001 0.000 0.208 56 A C 0.676 178.214 177.584 -0.076 0.000 1.201 56 A CA 0.881 52.911 52.037 -0.012 0.000 0.824 56 A CB -0.658 18.336 19.000 -0.011 0.000 0.838 56 A HN 0.397 nan 8.150 nan 0.000 0.485 57 D N -0.740 119.597 120.400 -0.105 0.000 2.981 57 D HA -0.141 4.500 4.640 0.001 0.000 0.223 57 D C -0.326 175.846 176.300 -0.212 0.000 1.151 57 D CA 1.318 55.241 54.000 -0.127 0.000 0.827 57 D CB -1.594 39.161 40.800 -0.074 0.000 1.101 57 D HN 0.717 nan 8.370 nan 0.000 0.426 58 E N -0.053 119.927 120.200 -0.366 0.000 2.197 58 E HA 0.539 4.890 4.350 0.001 0.000 0.281 58 E C -0.294 175.974 176.600 -0.552 0.000 0.995 58 E CA -0.439 55.515 56.400 -0.743 0.000 0.808 58 E CB 1.467 30.294 29.700 -1.455 0.000 1.093 58 E HN 0.054 nan 8.360 nan 0.000 0.394 59 T N 3.215 117.559 114.554 -0.351 0.000 2.823 59 T HA 0.478 4.829 4.350 0.001 0.000 0.279 59 T C -0.005 174.761 174.700 0.111 0.000 0.998 59 T CA -0.684 61.367 62.100 -0.083 0.000 0.994 59 T CB 0.444 69.314 68.868 0.003 0.000 0.960 59 T HN 0.416 nan 8.240 nan 0.000 0.448 60 I N -0.361 120.278 120.570 0.115 0.000 2.460 60 I HA 0.771 4.941 4.170 0.001 0.000 0.298 60 I C -0.262 175.969 176.117 0.191 0.000 0.989 60 I CA -0.543 60.869 61.300 0.186 0.000 1.173 60 I CB 1.802 39.881 38.000 0.130 0.000 1.338 60 I HN 0.338 nan 8.210 nan 0.000 0.456 61 S N 4.601 120.417 115.700 0.194 0.000 2.437 61 S HA 0.580 5.051 4.470 0.001 0.000 0.305 61 S C -0.329 174.419 174.600 0.248 0.000 1.109 61 S CA -0.569 57.755 58.200 0.207 0.000 1.099 61 S CB 1.580 64.951 63.200 0.285 0.000 1.004 61 S HN 0.467 nan 8.310 nan 0.000 0.475 62 V N 2.977 123.022 119.914 0.218 0.000 2.417 62 V HA 0.685 4.806 4.120 0.001 0.000 0.291 62 V C 0.178 176.433 176.094 0.268 0.000 1.024 62 V CA -0.879 61.584 62.300 0.273 0.000 0.861 62 V CB 1.361 33.299 31.823 0.191 0.000 0.985 62 V HN 0.939 nan 8.190 nan 0.000 0.436 63 A N 6.748 129.760 122.820 0.320 0.000 2.289 63 A HA 0.876 5.197 4.320 0.001 0.000 0.298 63 A C -0.384 177.328 177.584 0.214 0.000 1.208 63 A CA -0.398 51.739 52.037 0.167 0.000 0.845 63 A CB 0.265 19.250 19.000 -0.025 0.000 1.125 63 A HN 0.987 nan 8.150 nan 0.000 0.517 64 I N -0.439 120.251 120.570 0.201 0.000 2.569 64 I HA 0.530 4.700 4.170 0.001 0.000 0.296 64 I C -0.774 175.490 176.117 0.244 0.000 1.028 64 I CA -0.898 60.525 61.300 0.205 0.000 1.082 64 I CB 2.158 40.227 38.000 0.116 0.000 1.264 64 I HN 0.437 nan 8.210 nan 0.000 0.429 65 D N 4.983 125.525 120.400 0.237 0.000 2.339 65 D HA 0.116 4.757 4.640 0.001 0.000 0.241 65 D C 1.094 177.398 176.300 0.006 0.000 1.183 65 D CA -0.438 53.635 54.000 0.121 0.000 0.859 65 D CB 1.918 42.831 40.800 0.189 0.000 1.067 65 D HN 0.588 nan 8.370 nan 0.000 0.484 66 V N 2.221 122.091 119.914 -0.072 0.000 3.444 66 V HA -0.090 4.031 4.120 0.001 0.000 0.271 66 V C 1.701 177.760 176.094 -0.059 0.000 1.188 66 V CA 1.708 63.971 62.300 -0.062 0.000 1.168 66 V CB -1.351 30.428 31.823 -0.072 0.000 0.810 66 V HN 0.650 nan 8.190 nan 0.000 0.500 67 T N -1.017 113.500 114.554 -0.061 0.000 3.043 67 T HA 0.028 4.379 4.350 0.001 0.000 0.263 67 T C 1.215 175.923 174.700 0.013 0.000 1.094 67 T CA 1.164 63.243 62.100 -0.034 0.000 1.127 67 T CB -0.432 68.408 68.868 -0.046 0.000 0.905 67 T HN 0.718 nan 8.240 nan 0.000 0.490 68 N N -0.360 118.351 118.700 0.017 0.000 2.082 68 N HA 0.167 4.908 4.740 0.001 0.000 0.228 68 N C 0.556 175.944 175.510 -0.203 0.000 1.341 68 N CA 0.355 53.411 53.050 0.011 0.000 0.873 68 N CB 0.372 38.893 38.487 0.056 0.000 1.137 68 N HN 0.275 nan 8.380 nan 0.000 0.505 69 V N -1.546 118.284 119.914 -0.140 0.000 2.666 69 V HA -0.304 3.817 4.120 0.001 0.000 0.147 69 V C -0.587 175.430 176.094 -0.128 0.000 0.450 69 V CA 1.175 63.371 62.300 -0.172 0.000 1.232 69 V CB -3.163 28.480 31.823 -0.300 0.000 1.437 69 V HN 0.313 nan 8.190 nan 0.000 1.056 70 Y N 0.015 120.351 120.300 0.061 0.000 2.442 70 Y HA 0.525 5.076 4.550 0.001 0.000 0.330 70 Y C 0.991 176.971 175.900 0.133 0.000 1.129 70 Y CA -1.105 57.034 58.100 0.066 0.000 1.365 70 Y CB 0.392 38.889 38.460 0.063 0.000 1.233 70 Y HN 0.249 nan 8.280 nan 0.000 0.529 71 I N 4.932 125.705 120.570 0.338 0.000 2.587 71 I HA -0.109 4.061 4.170 0.001 0.000 0.284 71 I C 1.036 177.462 176.117 0.515 0.000 1.134 71 I CA 0.174 61.705 61.300 0.385 0.000 1.410 71 I CB 0.632 38.879 38.000 0.412 0.000 1.392 71 I HN 0.698 nan 8.210 nan 0.000 0.545 72 M N 4.402 124.268 119.600 0.444 0.000 2.357 72 M HA 0.259 4.740 4.480 0.001 0.000 0.266 72 M C 0.915 177.477 176.300 0.437 0.000 1.095 72 M CA 0.484 56.075 55.300 0.485 0.000 1.156 72 M CB -0.532 32.291 32.600 0.371 0.000 1.365 72 M HN 0.754 nan 8.290 nan 0.000 0.447 73 G N -0.860 108.081 108.800 0.235 0.000 2.428 73 G HA2 0.469 4.429 3.960 0.001 0.000 0.304 73 G HA3 0.469 4.429 3.960 0.001 0.000 0.304 73 G C -2.260 172.728 174.900 0.147 0.000 1.303 73 G CA -0.577 44.483 45.100 -0.067 0.000 0.825 73 G HN 0.298 nan 8.290 nan 0.000 0.484 74 Y N -1.004 119.206 120.300 -0.149 0.000 2.609 74 Y HA 0.879 5.430 4.550 0.001 0.000 0.336 74 Y C -0.779 174.811 175.900 -0.516 0.000 1.129 74 Y CA -1.424 56.587 58.100 -0.149 0.000 1.040 74 Y CB 1.643 40.052 38.460 -0.085 0.000 1.310 74 Y HN 0.769 nan 8.280 nan 0.000 0.460 75 R N 2.481 122.526 120.500 -0.758 0.000 2.711 75 R HA 0.943 5.284 4.340 0.001 0.000 0.284 75 R C -1.850 174.344 176.300 -0.178 0.000 0.968 75 R CA -0.848 54.767 56.100 -0.808 0.000 0.924 75 R CB 1.914 31.436 30.300 -1.297 0.000 1.162 75 R HN 1.157 nan 8.270 nan 0.000 0.465 76 A N 2.728 125.481 122.820 -0.112 0.000 2.442 76 A HA 0.588 4.909 4.320 0.001 0.000 0.284 76 A C 0.349 177.816 177.584 -0.197 0.000 1.058 76 A CA -0.090 51.926 52.037 -0.034 0.000 0.738 76 A CB 1.143 20.145 19.000 0.004 0.000 1.242 76 A HN 1.115 nan 8.150 nan 0.000 0.421 77 G N 2.964 111.688 108.800 -0.127 0.000 2.672 77 G HA2 -0.377 3.584 3.960 0.001 0.000 0.324 77 G HA3 -0.377 3.584 3.960 0.001 0.000 0.324 77 G C 0.613 175.431 174.900 -0.136 0.000 1.286 77 G CA 1.547 46.576 45.100 -0.118 0.000 1.004 77 G HN 1.682 nan 8.290 nan 0.000 0.548 78 D N 0.457 120.768 120.400 -0.149 0.000 2.336 78 D HA 0.254 4.895 4.640 0.001 0.000 0.229 78 D C 0.866 177.043 176.300 -0.204 0.000 1.061 78 D CA 1.185 55.101 54.000 -0.140 0.000 0.875 78 D CB -0.178 40.559 40.800 -0.105 0.000 0.904 78 D HN 0.446 nan 8.370 nan 0.000 0.525 79 T N 0.139 114.520 114.554 -0.288 0.000 2.824 79 T HA 0.511 4.861 4.350 0.001 0.000 0.282 79 T C -0.403 173.876 174.700 -0.701 0.000 0.993 79 T CA -0.823 60.988 62.100 -0.482 0.000 0.967 79 T CB 1.705 70.257 68.868 -0.526 0.000 0.960 79 T HN 0.173 nan 8.240 nan 0.000 0.441 80 S N 2.194 117.436 115.700 -0.763 0.000 2.565 80 S HA 0.740 5.211 4.470 0.001 0.000 0.290 80 S C -1.395 172.513 174.600 -1.153 0.000 1.150 80 S CA -0.838 56.864 58.200 -0.831 0.000 1.058 80 S CB 0.666 63.679 63.200 -0.310 0.000 1.032 80 S HN 0.607 nan 8.310 nan 0.000 0.510 81 Y N 0.769 120.510 120.300 -0.931 0.000 2.327 81 Y HA 0.578 5.128 4.550 0.001 0.000 0.325 81 Y C -0.985 174.418 175.900 -0.827 0.000 0.999 81 Y CA -1.097 56.493 58.100 -0.849 0.000 1.195 81 Y CB 0.930 38.701 38.460 -1.149 0.000 1.132 81 Y HN 0.631 nan 8.280 nan 0.000 0.455 82 F N 2.371 122.215 119.950 -0.177 0.000 2.480 82 F HA 0.519 5.047 4.527 0.001 0.000 0.329 82 F C -0.088 175.659 175.800 -0.089 0.000 1.091 82 F CA -1.243 56.704 58.000 -0.088 0.000 0.972 82 F CB 0.817 39.796 39.000 -0.036 0.000 1.150 82 F HN 0.270 nan 8.300 nan 0.000 0.467 83 F N 1.347 121.434 119.950 0.228 0.000 2.595 83 F HA -0.068 4.460 4.527 0.001 0.000 0.359 83 F C 1.199 177.067 175.800 0.114 0.000 1.147 83 F CA 0.167 58.262 58.000 0.159 0.000 1.341 83 F CB 0.186 39.291 39.000 0.175 0.000 1.104 83 F HN 0.439 nan 8.300 nan 0.000 0.603 84 N N 3.340 122.212 118.700 0.286 0.000 2.807 84 N HA 0.101 4.842 4.740 0.001 0.000 0.259 84 N C -0.993 174.603 175.510 0.143 0.000 1.149 84 N CA -0.103 53.040 53.050 0.156 0.000 1.042 84 N CB -0.193 38.348 38.487 0.090 0.000 1.367 84 N HN 0.744 nan 8.380 nan 0.000 0.516 85 E N 0.566 120.849 120.200 0.138 0.000 2.390 85 E HA 0.286 4.636 4.350 0.001 0.000 0.280 85 E C -0.275 176.372 176.600 0.077 0.000 0.992 85 E CA -0.919 55.535 56.400 0.091 0.000 0.790 85 E CB 0.667 30.413 29.700 0.075 0.000 1.248 85 E HN 0.107 nan 8.360 nan 0.000 0.447 86 A N 2.004 124.854 122.820 0.050 0.000 1.917 86 A HA -0.255 4.066 4.320 0.001 0.000 0.219 86 A C 2.158 179.779 177.584 0.062 0.000 1.182 86 A CA 2.790 54.852 52.037 0.042 0.000 0.633 86 A CB -1.142 17.878 19.000 0.034 0.000 0.819 86 A HN 0.781 nan 8.150 nan 0.000 0.448 87 S N 0.029 115.781 115.700 0.086 0.000 2.382 87 S HA 0.037 4.507 4.470 0.001 0.000 0.228 87 S C 2.021 176.712 174.600 0.152 0.000 1.027 87 S CA 1.349 59.629 58.200 0.133 0.000 0.991 87 S CB -0.615 62.667 63.200 0.138 0.000 0.823 87 S HN 0.927 nan 8.310 nan 0.000 0.469 88 A N 1.635 124.544 122.820 0.149 0.000 1.970 88 A HA 0.096 4.417 4.320 0.001 0.000 0.216 88 A C 2.356 179.897 177.584 -0.072 0.000 1.170 88 A CA 1.511 53.645 52.037 0.162 0.000 0.645 88 A CB -1.358 17.850 19.000 0.347 0.000 0.816 88 A HN 0.524 nan 8.150 nan 0.000 0.447 89 T N -0.045 114.472 114.554 -0.062 0.000 2.684 89 T HA -0.163 4.187 4.350 0.001 0.000 0.267 89 T C 1.883 176.485 174.700 -0.164 0.000 1.036 89 T CA 1.773 63.779 62.100 -0.156 0.000 1.148 89 T CB -0.230 68.594 68.868 -0.074 0.000 0.863 89 T HN 0.575 nan 8.240 nan 0.000 0.436 90 E N 1.562 121.735 120.200 -0.044 0.000 2.038 90 E HA -0.100 4.251 4.350 0.001 0.000 0.195 90 E C 2.319 178.920 176.600 0.002 0.000 1.000 90 E CA 1.511 57.934 56.400 0.038 0.000 0.803 90 E CB -0.737 29.058 29.700 0.158 0.000 0.750 90 E HN 0.422 nan 8.360 nan 0.000 0.448 91 A N 0.749 123.475 122.820 -0.157 0.000 1.958 91 A HA -0.209 4.112 4.320 0.001 0.000 0.221 91 A C 2.406 179.700 177.584 -0.483 0.000 1.178 91 A CA 2.448 54.113 52.037 -0.619 0.000 0.642 91 A CB -1.132 17.592 19.000 -0.461 0.000 0.816 91 A HN 0.399 nan 8.150 nan 0.000 0.453 92 A N -0.630 121.795 122.820 -0.658 0.000 2.178 92 A HA -0.092 4.229 4.320 0.001 0.000 0.218 92 A C 1.928 179.260 177.584 -0.421 0.000 1.157 92 A CA 1.500 53.028 52.037 -0.849 0.000 0.689 92 A CB -0.379 17.849 19.000 -1.287 0.000 0.787 92 A HN 0.605 nan 8.150 nan 0.000 0.465 93 K N -1.957 118.225 120.400 -0.363 0.000 2.366 93 K HA -0.021 4.300 4.320 0.001 0.000 0.198 93 K C 0.705 176.960 176.600 -0.575 0.000 1.044 93 K CA 1.131 57.142 56.287 -0.460 0.000 0.973 93 K CB -0.062 32.102 32.500 -0.559 0.000 0.767 93 K HN 0.719 nan 8.250 nan 0.000 0.475 94 Y N -0.561 119.636 120.300 -0.172 0.000 2.585 94 Y HA 0.069 4.620 4.550 0.001 0.000 0.272 94 Y C 0.697 176.524 175.900 -0.123 0.000 1.119 94 Y CA -0.750 57.289 58.100 -0.101 0.000 1.255 94 Y CB 0.796 39.246 38.460 -0.017 0.000 1.284 94 Y HN -0.219 nan 8.280 nan 0.000 0.499 95 V N -3.715 116.153 119.914 -0.077 0.000 2.715 95 V HA 0.488 4.609 4.120 0.001 0.000 0.310 95 V C -0.379 175.643 176.094 -0.120 0.000 1.054 95 V CA -1.552 60.600 62.300 -0.246 0.000 0.928 95 V CB 1.277 32.720 31.823 -0.632 0.000 1.007 95 V HN 0.316 nan 8.190 nan 0.000 0.437 96 F N 0.936 120.953 119.950 0.113 0.000 3.080 96 F HA -0.158 4.370 4.527 0.001 0.000 0.292 96 F C 1.271 177.103 175.800 0.054 0.000 0.891 96 F CA 0.888 58.936 58.000 0.080 0.000 1.086 96 F CB -2.160 36.881 39.000 0.068 0.000 1.095 96 F HN 0.740 nan 8.300 nan 0.000 0.633 97 K N 0.916 121.410 120.400 0.156 0.000 2.217 97 K HA -0.110 4.211 4.320 0.001 0.000 0.202 97 K C 1.559 178.191 176.600 0.054 0.000 1.051 97 K CA 1.541 57.869 56.287 0.068 0.000 0.952 97 K CB -0.154 32.355 32.500 0.015 0.000 0.736 97 K HN 0.689 nan 8.250 nan 0.000 0.453 98 D N 0.278 120.719 120.400 0.069 0.000 2.325 98 D HA 0.025 4.665 4.640 0.001 0.000 0.225 98 D C 0.009 176.320 176.300 0.019 0.000 1.096 98 D CA -0.147 53.874 54.000 0.036 0.000 0.844 98 D CB 0.099 40.923 40.800 0.040 0.000 0.925 98 D HN -0.137 nan 8.370 nan 0.000 0.513 99 A N 1.379 124.213 122.820 0.022 0.000 2.492 99 A HA 0.155 4.476 4.320 0.001 0.000 0.254 99 A C 1.322 178.870 177.584 -0.061 0.000 1.091 99 A CA -0.408 51.605 52.037 -0.041 0.000 0.768 99 A CB 0.569 19.524 19.000 -0.074 0.000 1.028 99 A HN 0.293 nan 8.150 nan 0.000 0.498 100 M N 2.210 121.765 119.600 -0.076 0.000 2.175 100 M HA -0.034 4.446 4.480 0.001 0.000 0.264 100 M C 0.790 177.031 176.300 -0.098 0.000 1.063 100 M CA 1.495 56.750 55.300 -0.074 0.000 1.119 100 M CB -0.066 32.494 32.600 -0.066 0.000 1.377 100 M HN 0.724 nan 8.290 nan 0.000 0.415 101 R N 1.048 121.461 120.500 -0.145 0.000 2.460 101 R HA 0.392 4.733 4.340 0.001 0.000 0.303 101 R C -0.984 175.163 176.300 -0.255 0.000 0.968 101 R CA -0.375 55.615 56.100 -0.184 0.000 0.889 101 R CB 1.464 31.641 30.300 -0.205 0.000 1.123 101 R HN 0.083 nan 8.270 nan 0.000 0.455 102 K N 2.205 122.471 120.400 -0.222 0.000 2.616 102 K HA 0.293 4.613 4.320 0.001 0.000 0.241 102 K C -1.124 175.339 176.600 -0.228 0.000 0.961 102 K CA -0.449 55.718 56.287 -0.200 0.000 0.942 102 K CB 2.099 34.544 32.500 -0.090 0.000 1.153 102 K HN 0.197 nan 8.250 nan 0.000 0.452 103 V N 2.123 121.807 119.914 -0.384 0.000 2.472 103 V HA 0.291 4.412 4.120 0.001 0.000 0.290 103 V C 0.100 176.076 176.094 -0.196 0.000 1.037 103 V CA -0.556 61.538 62.300 -0.342 0.000 0.908 103 V CB 1.829 33.311 31.823 -0.568 0.000 0.985 103 V HN 0.648 nan 8.190 nan 0.000 0.454 104 T N 6.435 120.925 114.554 -0.106 0.000 2.753 104 T HA 0.504 4.855 4.350 0.001 0.000 0.297 104 T C 0.033 174.679 174.700 -0.090 0.000 0.981 104 T CA -0.241 61.830 62.100 -0.047 0.000 0.956 104 T CB 0.302 69.158 68.868 -0.019 0.000 0.936 104 T HN 0.349 nan 8.240 nan 0.000 0.463 105 L N 5.804 126.948 121.223 -0.133 0.000 2.483 105 L HA 0.196 4.536 4.340 0.001 0.000 0.275 105 L C -1.023 175.657 176.870 -0.316 0.000 1.220 105 L CA -1.484 53.188 54.840 -0.280 0.000 0.833 105 L CB 0.340 42.150 42.059 -0.416 0.000 1.102 105 L HN 0.421 nan 8.230 nan 0.000 0.490 106 P HA 0.037 nan 4.420 nan 0.000 0.255 106 P C -1.282 175.943 177.300 -0.124 0.000 1.357 106 P CA 0.423 63.398 63.100 -0.208 0.000 0.839 106 P CB -0.132 31.532 31.700 -0.061 0.000 1.356 107 Y N -2.760 117.663 120.300 0.206 0.000 2.571 107 Y HA 0.559 5.109 4.550 0.001 0.000 0.341 107 Y C 0.360 176.432 175.900 0.287 0.000 1.076 107 Y CA -2.225 55.999 58.100 0.208 0.000 1.029 107 Y CB 0.061 38.642 38.460 0.201 0.000 1.308 107 Y HN -0.199 nan 8.280 nan 0.000 0.461 108 S N -0.121 115.767 115.700 0.313 0.000 2.576 108 S HA 0.299 4.769 4.470 0.001 0.000 0.272 108 S C 0.977 175.494 174.600 -0.138 0.000 1.352 108 S CA -0.063 58.217 58.200 0.133 0.000 1.021 108 S CB 0.740 63.952 63.200 0.020 0.000 0.887 108 S HN 1.428 nan 8.310 nan 0.000 0.542 109 G N 0.819 109.155 108.800 -0.774 0.000 3.332 109 G HA2 0.195 4.155 3.960 0.001 0.000 0.242 109 G HA3 0.195 4.155 3.960 0.001 0.000 0.242 109 G C 0.163 174.601 174.900 -0.771 0.000 1.276 109 G CA -0.436 43.708 45.100 -1.592 0.000 0.988 109 G HN 0.973 nan 8.290 nan 0.000 0.517 110 N N -2.243 116.191 118.700 -0.442 0.000 2.443 110 N HA 0.359 5.099 4.740 0.001 0.000 0.293 110 N C 0.566 175.969 175.510 -0.178 0.000 1.159 110 N CA -0.949 51.890 53.050 -0.351 0.000 0.904 110 N CB 1.141 39.489 38.487 -0.231 0.000 1.214 110 N HN -0.091 nan 8.380 nan 0.000 0.513 111 Y N -0.457 119.810 120.300 -0.055 0.000 2.181 111 Y HA -0.100 4.451 4.550 0.001 0.000 0.288 111 Y C 2.334 178.215 175.900 -0.032 0.000 1.146 111 Y CA 1.190 59.270 58.100 -0.032 0.000 1.164 111 Y CB -0.356 38.101 38.460 -0.005 0.000 0.982 111 Y HN 0.756 nan 8.280 nan 0.000 0.515 112 E N 0.564 120.844 120.200 0.134 0.000 2.077 112 E HA -0.201 4.150 4.350 0.001 0.000 0.193 112 E C 2.144 178.772 176.600 0.048 0.000 0.989 112 E CA 1.001 57.446 56.400 0.076 0.000 0.800 112 E CB 0.078 29.811 29.700 0.056 0.000 0.746 112 E HN 0.277 nan 8.360 nan 0.000 0.452 113 R N 0.176 120.697 120.500 0.035 0.000 2.090 113 R HA 0.004 4.345 4.340 0.001 0.000 0.228 113 R C 2.643 178.932 176.300 -0.017 0.000 1.110 113 R CA 0.497 56.619 56.100 0.036 0.000 0.973 113 R CB -0.631 29.707 30.300 0.065 0.000 0.869 113 R HN 0.300 nan 8.270 nan 0.000 0.440 114 L N 0.590 121.783 121.223 -0.050 0.000 2.093 114 L HA -0.162 4.179 4.340 0.001 0.000 0.208 114 L C 2.474 179.288 176.870 -0.092 0.000 1.085 114 L CA 1.320 56.066 54.840 -0.157 0.000 0.755 114 L CB -0.287 41.745 42.059 -0.046 0.000 0.904 114 L HN 0.193 nan 8.230 nan 0.000 0.435 115 Q N -0.997 118.800 119.800 -0.005 0.000 2.123 115 Q HA -0.132 4.209 4.340 0.001 0.000 0.199 115 Q C 2.165 178.157 176.000 -0.012 0.000 0.966 115 Q CA 1.737 57.536 55.803 -0.007 0.000 0.845 115 Q CB -0.049 28.695 28.738 0.009 0.000 0.907 115 Q HN 0.437 nan 8.270 nan 0.000 0.439 116 T N 0.936 115.489 114.554 -0.001 0.000 2.652 116 T HA -0.198 4.153 4.350 0.001 0.000 0.267 116 T C 1.887 176.592 174.700 0.007 0.000 1.039 116 T CA 1.437 63.544 62.100 0.012 0.000 1.153 116 T CB -0.315 68.571 68.868 0.029 0.000 0.863 116 T HN 0.394 nan 8.240 nan 0.000 0.428 117 A N 1.000 123.811 122.820 -0.015 0.000 2.015 117 A HA 0.296 4.617 4.320 0.001 0.000 0.219 117 A C 2.427 179.995 177.584 -0.027 0.000 1.163 117 A CA 1.541 53.574 52.037 -0.008 0.000 0.646 117 A CB -0.701 18.262 19.000 -0.061 0.000 0.806 117 A HN 0.506 nan 8.150 nan 0.000 0.448 118 A N -1.662 121.124 122.820 -0.057 0.000 2.169 118 A HA 0.399 4.720 4.320 0.001 0.000 0.212 118 A C 1.904 179.477 177.584 -0.018 0.000 1.153 118 A CA 1.184 53.198 52.037 -0.038 0.000 0.756 118 A CB -0.932 18.040 19.000 -0.047 0.000 0.813 118 A HN 1.773 nan 8.150 nan 0.000 0.471 119 G N -0.813 107.980 108.800 -0.010 0.000 2.212 119 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 119 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 119 G C 0.149 175.041 174.900 -0.014 0.000 1.002 119 G CA 1.061 46.157 45.100 -0.007 0.000 0.729 119 G HN 0.596 nan 8.290 nan 0.000 0.517 120 K N -0.236 120.152 120.400 -0.021 0.000 2.513 120 K HA 0.521 4.842 4.320 0.001 0.000 0.251 120 K C 0.490 177.069 176.600 -0.036 0.000 0.939 120 K CA -0.954 55.315 56.287 -0.029 0.000 0.793 120 K CB 1.823 34.303 32.500 -0.034 0.000 1.241 120 K HN 0.365 nan 8.250 nan 0.000 0.431 121 I N -0.900 119.644 120.570 -0.043 0.000 2.713 121 I HA 0.342 4.512 4.170 0.001 0.000 0.300 121 I C 1.187 177.251 176.117 -0.087 0.000 1.009 121 I CA -0.648 60.617 61.300 -0.059 0.000 1.305 121 I CB 1.087 39.056 38.000 -0.052 0.000 1.430 121 I HN 0.533 nan 8.210 nan 0.000 0.546 122 R N 1.369 121.790 120.500 -0.132 0.000 2.096 122 R HA -0.130 4.210 4.340 0.001 0.000 0.235 122 R C 1.697 177.905 176.300 -0.154 0.000 1.127 122 R CA 1.836 57.832 56.100 -0.174 0.000 0.968 122 R CB -0.263 29.860 30.300 -0.296 0.000 0.861 122 R HN 0.741 nan 8.270 nan 0.000 0.440 123 E N -0.087 120.036 120.200 -0.128 0.000 2.333 123 E HA -0.165 4.186 4.350 0.001 0.000 0.200 123 E C 0.545 177.088 176.600 -0.095 0.000 1.010 123 E CA 1.103 57.440 56.400 -0.104 0.000 0.841 123 E CB -0.107 29.550 29.700 -0.072 0.000 0.757 123 E HN 0.420 nan 8.360 nan 0.000 0.508 124 N N -0.329 118.318 118.700 -0.088 0.000 2.214 124 N HA 0.205 4.945 4.740 0.001 0.000 0.214 124 N C -0.666 174.793 175.510 -0.084 0.000 1.132 124 N CA -0.125 52.880 53.050 -0.075 0.000 0.856 124 N CB 0.737 39.192 38.487 -0.053 0.000 1.020 124 N HN 0.026 nan 8.380 nan 0.000 0.509 125 I N 1.254 121.756 120.570 -0.113 0.000 2.418 125 I HA 0.396 4.566 4.170 0.001 0.000 0.287 125 I C -2.551 173.467 176.117 -0.165 0.000 1.008 125 I CA -2.320 58.912 61.300 -0.113 0.000 1.104 125 I CB 1.963 39.905 38.000 -0.096 0.000 1.264 125 I HN -0.303 nan 8.210 nan 0.000 0.438 126 P HA 0.383 nan 4.420 nan 0.000 0.274 126 P C -0.823 176.341 177.300 -0.227 0.000 1.231 126 P CA -0.178 62.803 63.100 -0.198 0.000 0.790 126 P CB 0.883 32.520 31.700 -0.106 0.000 0.951 127 L N 0.846 121.842 121.223 -0.378 0.000 2.283 127 L HA 0.907 5.248 4.340 0.001 0.000 0.259 127 L C 0.507 177.347 176.870 -0.049 0.000 1.027 127 L CA -0.690 53.979 54.840 -0.286 0.000 0.828 127 L CB 2.038 43.793 42.059 -0.507 0.000 1.380 127 L HN 0.671 nan 8.230 nan 0.000 0.425 128 G N -0.444 108.412 108.800 0.094 0.000 2.340 128 G HA2 -0.024 3.937 3.960 0.001 0.000 0.527 128 G HA3 -0.024 3.937 3.960 0.001 0.000 0.527 128 G C -0.150 174.754 174.900 0.006 0.000 1.381 128 G CA -0.715 44.460 45.100 0.125 0.000 1.001 128 G HN 0.487 nan 8.290 nan 0.000 0.626 129 L N 0.353 121.563 121.223 -0.021 0.000 2.046 129 L HA -0.025 4.315 4.340 0.001 0.000 0.208 129 L C -0.018 176.875 176.870 0.038 0.000 1.077 129 L CA 2.091 56.931 54.840 -0.001 0.000 0.747 129 L CB -1.075 41.004 42.059 0.035 0.000 0.896 129 L HN 0.427 nan 8.230 nan 0.000 0.432 130 P HA -0.148 nan 4.420 nan 0.000 0.217 130 P C 1.466 178.779 177.300 0.021 0.000 1.150 130 P CA 1.649 64.809 63.100 0.101 0.000 0.832 130 P CB -0.008 31.762 31.700 0.117 0.000 0.787 131 A N -0.596 122.229 122.820 0.009 0.000 1.972 131 A HA -0.173 4.147 4.320 0.001 0.000 0.219 131 A C 2.097 179.661 177.584 -0.032 0.000 1.169 131 A CA 1.413 53.440 52.037 -0.018 0.000 0.635 131 A CB -1.578 17.401 19.000 -0.034 0.000 0.810 131 A HN 0.166 nan 8.150 nan 0.000 0.446 132 L N 0.221 121.427 121.223 -0.028 0.000 2.072 132 L HA -0.068 4.273 4.340 0.001 0.000 0.205 132 L C 1.832 178.652 176.870 -0.083 0.000 1.079 132 L CA 2.647 57.473 54.840 -0.023 0.000 0.752 132 L CB -0.824 41.253 42.059 0.029 0.000 0.906 132 L HN 0.501 nan 8.230 nan 0.000 0.436 133 D N -1.329 118.975 120.400 -0.160 0.000 2.123 133 D HA -0.189 4.452 4.640 0.001 0.000 0.196 133 D C 1.987 178.165 176.300 -0.204 0.000 0.992 133 D CA 1.510 55.308 54.000 -0.336 0.000 0.833 133 D CB 0.145 40.503 40.800 -0.735 0.000 0.954 133 D HN 0.404 nan 8.370 nan 0.000 0.455 134 S N -0.223 115.413 115.700 -0.108 0.000 2.402 134 S HA -0.091 4.380 4.470 0.001 0.000 0.229 134 S C 2.079 176.652 174.600 -0.045 0.000 1.021 134 S CA 0.819 58.986 58.200 -0.055 0.000 0.974 134 S CB -0.314 62.871 63.200 -0.025 0.000 0.800 134 S HN 0.461 nan 8.310 nan 0.000 0.484 135 A N 1.760 124.547 122.820 -0.055 0.000 1.873 135 A HA -0.008 4.313 4.320 0.001 0.000 0.215 135 A C 2.071 179.611 177.584 -0.073 0.000 1.186 135 A CA 1.117 53.122 52.037 -0.054 0.000 0.616 135 A CB -0.717 18.255 19.000 -0.047 0.000 0.823 135 A HN 0.468 nan 8.150 nan 0.000 0.442 136 I N -0.443 120.076 120.570 -0.085 0.000 2.163 136 I HA -0.243 3.928 4.170 0.001 0.000 0.243 136 I C 2.615 178.720 176.117 -0.021 0.000 1.085 136 I CA 1.776 63.022 61.300 -0.091 0.000 1.347 136 I CB -0.737 37.190 38.000 -0.122 0.000 1.044 136 I HN 0.245 nan 8.210 nan 0.000 0.408 137 T N -0.019 114.536 114.554 0.002 0.000 2.674 137 T HA -0.184 4.167 4.350 0.001 0.000 0.265 137 T C 1.934 176.779 174.700 0.241 0.000 1.039 137 T CA 2.140 64.327 62.100 0.146 0.000 1.150 137 T CB -0.432 68.489 68.868 0.088 0.000 0.864 137 T HN 0.359 nan 8.240 nan 0.000 0.427 138 T N 2.309 116.926 114.554 0.105 0.000 2.737 138 T HA -0.025 4.326 4.350 0.001 0.000 0.269 138 T C 1.870 176.610 174.700 0.067 0.000 1.040 138 T CA 1.008 63.154 62.100 0.077 0.000 1.142 138 T CB -0.393 68.478 68.868 0.005 0.000 0.861 138 T HN 0.277 nan 8.240 nan 0.000 0.456 139 L N -0.714 120.505 121.223 -0.006 0.000 2.270 139 L HA 0.173 4.513 4.340 0.001 0.000 0.210 139 L C 2.103 179.011 176.870 0.062 0.000 1.104 139 L CA 0.571 55.350 54.840 -0.101 0.000 0.804 139 L CB -0.376 41.330 42.059 -0.589 0.000 0.937 139 L HN 0.194 nan 8.230 nan 0.000 0.450 140 F N -0.400 119.509 119.950 -0.069 0.000 2.259 140 F HA -0.175 4.353 4.527 0.001 0.000 0.298 140 F C 1.833 177.460 175.800 -0.288 0.000 1.088 140 F CA 1.341 59.250 58.000 -0.152 0.000 1.358 140 F CB 0.023 38.881 39.000 -0.237 0.000 1.040 140 F HN -0.026 nan 8.300 nan 0.000 0.505 141 Y N -1.748 118.627 120.300 0.126 0.000 2.462 141 Y HA 0.063 4.614 4.550 0.001 0.000 0.261 141 Y C 0.012 175.959 175.900 0.079 0.000 1.146 141 Y CA 0.026 58.155 58.100 0.048 0.000 1.283 141 Y CB -0.827 37.683 38.460 0.084 0.000 1.090 141 Y HN 0.047 nan 8.280 nan 0.000 0.526 142 Y N 2.332 122.637 120.300 0.009 0.000 2.986 142 Y HA -0.350 4.201 4.550 0.001 0.000 0.200 142 Y C -0.036 175.891 175.900 0.045 0.000 1.324 142 Y CA -0.355 57.719 58.100 -0.044 0.000 0.825 142 Y CB -1.603 36.755 38.460 -0.170 0.000 1.251 142 Y HN 0.235 nan 8.280 nan 0.000 0.413 143 N N 2.986 121.596 118.700 -0.150 0.000 2.386 143 N HA 0.139 4.880 4.740 0.001 0.000 0.273 143 N C 1.208 176.397 175.510 -0.535 0.000 1.331 143 N CA 0.467 53.383 53.050 -0.224 0.000 0.891 143 N CB 0.842 39.259 38.487 -0.115 0.000 1.139 143 N HN 0.683 nan 8.380 nan 0.000 0.487 144 A N 3.796 126.224 122.820 -0.654 0.000 2.015 144 A HA -0.136 4.185 4.320 0.001 0.000 0.219 144 A C 1.767 179.214 177.584 -0.228 0.000 1.163 144 A CA 1.239 52.867 52.037 -0.681 0.000 0.646 144 A CB -0.116 18.657 19.000 -0.378 0.000 0.806 144 A HN 0.669 nan 8.150 nan 0.000 0.448 145 N N -1.332 117.276 118.700 -0.153 0.000 2.415 145 N HA 0.027 4.768 4.740 0.001 0.000 0.176 145 N C 1.411 176.893 175.510 -0.047 0.000 1.042 145 N CA 0.841 53.855 53.050 -0.060 0.000 0.902 145 N CB 0.185 38.645 38.487 -0.046 0.000 0.986 145 N HN 0.307 nan 8.380 nan 0.000 0.447 146 S N -0.939 114.716 115.700 -0.075 0.000 2.539 146 S HA 0.357 4.828 4.470 0.001 0.000 0.221 146 S C 1.529 176.108 174.600 -0.035 0.000 0.987 146 S CA -0.097 58.073 58.200 -0.050 0.000 0.929 146 S CB 0.190 63.360 63.200 -0.050 0.000 0.832 146 S HN 0.381 nan 8.310 nan 0.000 0.492 147 A N 1.147 123.948 122.820 -0.031 0.000 1.930 147 A HA 0.358 4.679 4.320 0.001 0.000 0.215 147 A C 2.257 179.911 177.584 0.116 0.000 1.176 147 A CA 1.284 53.348 52.037 0.044 0.000 0.632 147 A CB -0.863 18.187 19.000 0.083 0.000 0.819 147 A HN 0.537 nan 8.150 nan 0.000 0.445 148 A N 0.378 123.247 122.820 0.082 0.000 1.902 148 A HA -0.101 4.220 4.320 0.001 0.000 0.217 148 A C 2.524 180.089 177.584 -0.031 0.000 1.181 148 A CA 2.352 54.339 52.037 -0.083 0.000 0.623 148 A CB -0.825 17.991 19.000 -0.306 0.000 0.818 148 A HN 0.952 nan 8.150 nan 0.000 0.443 149 S N -0.343 115.346 115.700 -0.018 0.000 2.414 149 S HA 0.214 4.685 4.470 0.001 0.000 0.227 149 S C 2.066 176.668 174.600 0.003 0.000 1.022 149 S CA 1.085 59.278 58.200 -0.012 0.000 0.958 149 S CB -0.446 62.739 63.200 -0.025 0.000 0.797 149 S HN 0.824 nan 8.310 nan 0.000 0.493 150 A N 1.934 124.754 122.820 0.000 0.000 1.969 150 A HA 0.192 4.512 4.320 0.001 0.000 0.218 150 A C 2.263 179.854 177.584 0.012 0.000 1.169 150 A CA 1.221 53.253 52.037 -0.008 0.000 0.635 150 A CB -0.829 18.153 19.000 -0.030 0.000 0.810 150 A HN 0.554 nan 8.150 nan 0.000 0.445 151 L N -1.173 120.083 121.223 0.056 0.000 2.046 151 L HA -0.204 4.137 4.340 0.001 0.000 0.208 151 L C 2.843 179.813 176.870 0.166 0.000 1.077 151 L CA 1.459 56.376 54.840 0.128 0.000 0.747 151 L CB -0.415 41.798 42.059 0.257 0.000 0.896 151 L HN 0.421 nan 8.230 nan 0.000 0.432 152 M N -1.307 118.382 119.600 0.148 0.000 2.159 152 M HA -0.190 4.290 4.480 0.001 0.000 0.263 152 M C 2.277 178.659 176.300 0.136 0.000 1.063 152 M CA 1.290 56.707 55.300 0.196 0.000 1.110 152 M CB -0.273 32.414 32.600 0.145 0.000 1.374 152 M HN 0.100 nan 8.290 nan 0.000 0.411 153 V N 0.499 120.452 119.914 0.065 0.000 2.270 153 V HA -0.257 3.864 4.120 0.001 0.000 0.245 153 V C 2.303 178.438 176.094 0.069 0.000 1.043 153 V CA 1.572 63.893 62.300 0.035 0.000 1.014 153 V CB -0.613 31.209 31.823 -0.003 0.000 0.645 153 V HN 0.394 nan 8.190 nan 0.000 0.447 154 L N 0.106 121.373 121.223 0.072 0.000 1.989 154 L HA -0.178 4.163 4.340 0.001 0.000 0.211 154 L C 2.184 179.135 176.870 0.136 0.000 1.071 154 L CA 2.002 56.895 54.840 0.090 0.000 0.749 154 L CB -0.613 41.473 42.059 0.046 0.000 0.890 154 L HN 0.240 nan 8.230 nan 0.000 0.431 155 I N -0.645 120.022 120.570 0.162 0.000 2.151 155 I HA -0.380 3.791 4.170 0.001 0.000 0.243 155 I C 2.518 178.735 176.117 0.166 0.000 1.080 155 I CA 1.821 63.227 61.300 0.177 0.000 1.339 155 I CB -0.400 37.721 38.000 0.203 0.000 1.039 155 I HN 0.431 nan 8.210 nan 0.000 0.409 156 Q N -0.247 119.659 119.800 0.177 0.000 2.230 156 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 156 Q C 2.201 178.282 176.000 0.136 0.000 0.963 156 Q CA 1.314 57.208 55.803 0.151 0.000 0.866 156 Q CB -0.025 28.773 28.738 0.099 0.000 0.931 156 Q HN 0.400 nan 8.270 nan 0.000 0.452 157 S N -0.126 115.665 115.700 0.152 0.000 2.527 157 S HA -0.041 4.430 4.470 0.001 0.000 0.222 157 S C 1.656 176.413 174.600 0.263 0.000 0.985 157 S CA 1.193 59.527 58.200 0.223 0.000 0.921 157 S CB 0.097 63.410 63.200 0.188 0.000 0.772 157 S HN 0.573 nan 8.310 nan 0.000 0.529 158 T N -1.385 113.259 114.554 0.151 0.000 3.518 158 T HA 0.205 4.556 4.350 0.001 0.000 0.211 158 T C 1.832 176.494 174.700 -0.064 0.000 0.940 158 T CA 0.481 62.609 62.100 0.047 0.000 1.307 158 T CB -0.770 68.168 68.868 0.116 0.000 1.392 158 T HN 0.062 nan 8.240 nan 0.000 0.382 159 S N 1.873 117.548 115.700 -0.041 0.000 2.378 159 S HA -0.180 4.291 4.470 0.001 0.000 0.229 159 S C 2.111 176.590 174.600 -0.202 0.000 1.052 159 S CA 1.813 59.930 58.200 -0.138 0.000 1.084 159 S CB -0.573 62.580 63.200 -0.079 0.000 0.950 159 S HN 0.523 nan 8.310 nan 0.000 0.440 160 E N 1.121 121.281 120.200 -0.066 0.000 2.076 160 E HA 0.074 4.425 4.350 0.001 0.000 0.190 160 E C 2.466 179.082 176.600 0.028 0.000 0.979 160 E CA 0.939 57.334 56.400 -0.008 0.000 0.807 160 E CB -0.696 29.076 29.700 0.120 0.000 0.761 160 E HN 0.469 nan 8.360 nan 0.000 0.454 161 A N 2.071 124.911 122.820 0.033 0.000 1.892 161 A HA -0.201 4.120 4.320 0.001 0.000 0.218 161 A C 2.487 180.011 177.584 -0.099 0.000 1.188 161 A CA 2.566 54.616 52.037 0.022 0.000 0.631 161 A CB -0.830 18.220 19.000 0.083 0.000 0.822 161 A HN 0.277 nan 8.150 nan 0.000 0.447 162 A N -0.397 122.301 122.820 -0.203 0.000 1.948 162 A HA -0.221 4.099 4.320 0.001 0.000 0.220 162 A C 2.239 179.666 177.584 -0.262 0.000 1.177 162 A CA 1.800 53.683 52.037 -0.256 0.000 0.636 162 A CB -0.465 18.361 19.000 -0.290 0.000 0.815 162 A HN 0.604 nan 8.150 nan 0.000 0.449 163 R N -2.671 117.609 120.500 -0.367 0.000 2.119 163 R HA 0.029 4.370 4.340 0.001 0.000 0.222 163 R C -0.554 175.357 176.300 -0.649 0.000 1.088 163 R CA 0.752 56.481 56.100 -0.618 0.000 0.984 163 R CB -0.034 29.574 30.300 -1.154 0.000 0.884 163 R HN 0.566 nan 8.270 nan 0.000 0.447 164 Y N -0.192 120.073 120.300 -0.058 0.000 2.331 164 Y HA 0.245 4.796 4.550 0.001 0.000 0.326 164 Y C 0.509 176.440 175.900 0.051 0.000 1.020 164 Y CA -1.062 57.065 58.100 0.045 0.000 1.136 164 Y CB 1.689 40.206 38.460 0.096 0.000 1.157 164 Y HN -0.297 nan 8.280 nan 0.000 0.444 165 K N 1.515 122.034 120.400 0.198 0.000 2.107 165 K HA -0.260 4.061 4.320 0.001 0.000 0.211 165 K C 1.651 178.384 176.600 0.222 0.000 1.049 165 K CA 2.104 58.486 56.287 0.158 0.000 0.927 165 K CB -0.197 32.384 32.500 0.136 0.000 0.714 165 K HN 0.623 nan 8.250 nan 0.000 0.452 166 F N 1.608 121.636 119.950 0.129 0.000 2.126 166 F HA -0.187 4.341 4.527 0.001 0.000 0.299 166 F C 1.791 177.644 175.800 0.089 0.000 1.096 166 F CA 1.298 59.348 58.000 0.083 0.000 1.255 166 F CB -0.198 38.833 39.000 0.051 0.000 0.997 166 F HN -0.056 nan 8.300 nan 0.000 0.479 167 I N -0.149 120.487 120.570 0.110 0.000 2.252 167 I HA -0.273 3.898 4.170 0.001 0.000 0.245 167 I C 2.511 178.666 176.117 0.063 0.000 1.102 167 I CA 1.706 63.028 61.300 0.037 0.000 1.385 167 I CB -0.745 37.338 38.000 0.137 0.000 1.064 167 I HN 0.223 nan 8.210 nan 0.000 0.414 168 E N 1.484 121.748 120.200 0.107 0.000 2.038 168 E HA -0.348 4.003 4.350 0.001 0.000 0.195 168 E C 2.185 178.883 176.600 0.164 0.000 1.000 168 E CA 2.223 58.723 56.400 0.167 0.000 0.803 168 E CB -0.087 29.627 29.700 0.023 0.000 0.750 168 E HN 0.653 nan 8.360 nan 0.000 0.448 169 Q N 0.094 119.915 119.800 0.034 0.000 2.096 169 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 169 Q C 2.188 178.104 176.000 -0.140 0.000 0.982 169 Q CA 1.711 57.500 55.803 -0.025 0.000 0.850 169 Q CB -0.309 28.416 28.738 -0.021 0.000 0.901 169 Q HN 0.207 nan 8.270 nan 0.000 0.422 170 Q N 0.464 120.092 119.800 -0.286 0.000 2.079 170 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 170 Q C 2.289 178.055 176.000 -0.391 0.000 0.974 170 Q CA 1.434 56.959 55.803 -0.464 0.000 0.840 170 Q CB -0.113 28.297 28.738 -0.548 0.000 0.898 170 Q HN 0.560 nan 8.270 nan 0.000 0.430 171 I N -0.191 120.336 120.570 -0.071 0.000 2.233 171 I HA -0.133 4.038 4.170 0.001 0.000 0.243 171 I C 2.280 178.272 176.117 -0.208 0.000 1.093 171 I CA 1.073 62.380 61.300 0.012 0.000 1.380 171 I CB -0.620 37.396 38.000 0.027 0.000 1.067 171 I HN 0.197 nan 8.210 nan 0.000 0.413 172 G N 0.797 109.497 108.800 -0.167 0.000 2.448 172 G HA2 -0.273 3.687 3.960 0.001 0.000 0.219 172 G HA3 -0.273 3.687 3.960 0.001 0.000 0.219 172 G C 1.704 176.577 174.900 -0.045 0.000 1.127 172 G CA 0.543 45.599 45.100 -0.072 0.000 0.766 172 G HN 0.316 nan 8.290 nan 0.000 0.552 173 K N 0.039 120.379 120.400 -0.100 0.000 2.288 173 K HA 0.021 4.342 4.320 0.001 0.000 0.201 173 K C 0.511 177.041 176.600 -0.117 0.000 1.048 173 K CA 0.064 56.283 56.287 -0.113 0.000 0.956 173 K CB 0.058 32.456 32.500 -0.171 0.000 0.746 173 K HN 0.034 nan 8.250 nan 0.000 0.461 174 R N 0.928 121.348 120.500 -0.134 0.000 2.408 174 R HA 0.115 4.455 4.340 0.001 0.000 0.308 174 R C 0.640 176.930 176.300 -0.016 0.000 1.210 174 R CA -0.165 55.901 56.100 -0.057 0.000 1.115 174 R CB 1.025 31.336 30.300 0.018 0.000 1.127 174 R HN -0.050 nan 8.270 nan 0.000 0.523 175 V N 0.768 120.680 119.914 -0.003 0.000 2.575 175 V HA -0.060 4.061 4.120 0.001 0.000 0.242 175 V C 0.749 176.865 176.094 0.036 0.000 1.045 175 V CA 1.385 63.699 62.300 0.024 0.000 1.065 175 V CB 0.081 31.920 31.823 0.026 0.000 0.717 175 V HN 0.582 nan 8.190 nan 0.000 0.467 176 D N -0.042 120.370 120.400 0.020 0.000 2.441 176 D HA 0.154 4.794 4.640 0.001 0.000 0.210 176 D C 0.520 176.835 176.300 0.025 0.000 1.102 176 D CA 0.202 54.212 54.000 0.017 0.000 0.840 176 D CB 0.610 41.409 40.800 -0.002 0.000 0.990 176 D HN 0.559 nan 8.370 nan 0.000 0.505 177 K N -0.112 120.307 120.400 0.032 0.000 2.433 177 K HA 0.626 4.946 4.320 0.001 0.000 0.252 177 K C -0.177 176.470 176.600 0.078 0.000 1.015 177 K CA -0.896 55.418 56.287 0.044 0.000 0.860 177 K CB 1.414 33.934 32.500 0.034 0.000 1.359 177 K HN -0.162 nan 8.250 nan 0.000 0.452 178 T N -1.701 112.908 114.554 0.092 0.000 2.950 178 T HA 0.747 5.097 4.350 0.001 0.000 0.288 178 T C -0.611 174.217 174.700 0.214 0.000 1.035 178 T CA -0.808 61.374 62.100 0.137 0.000 1.028 178 T CB 0.586 69.484 68.868 0.049 0.000 1.109 178 T HN 0.600 nan 8.240 nan 0.000 0.514 179 F N -0.211 119.717 119.950 -0.036 0.000 2.626 179 F HA 0.800 5.328 4.527 0.001 0.000 0.311 179 F C -2.089 173.689 175.800 -0.036 0.000 1.088 179 F CA -2.128 55.850 58.000 -0.035 0.000 0.949 179 F CB 0.722 39.696 39.000 -0.043 0.000 1.322 179 F HN 0.488 nan 8.300 nan 0.000 0.461 180 L N 4.898 126.047 121.223 -0.123 0.000 2.265 180 L HA 0.518 4.859 4.340 0.001 0.000 0.288 180 L C -2.116 174.616 176.870 -0.231 0.000 1.058 180 L CA -2.108 52.600 54.840 -0.219 0.000 0.809 180 L CB 0.538 42.552 42.059 -0.075 0.000 1.179 180 L HN 0.478 nan 8.230 nan 0.000 0.429 181 P HA 0.175 nan 4.420 nan 0.000 0.275 181 P C -0.636 176.646 177.300 -0.030 0.000 1.227 181 P CA -0.437 62.538 63.100 -0.208 0.000 0.781 181 P CB 0.980 32.522 31.700 -0.263 0.000 0.906 182 S N 2.172 117.923 115.700 0.084 0.000 2.645 182 S HA 0.209 4.680 4.470 0.001 0.000 0.266 182 S C 1.567 176.192 174.600 0.042 0.000 1.258 182 S CA -0.791 57.457 58.200 0.080 0.000 0.990 182 S CB 0.212 63.497 63.200 0.141 0.000 0.967 182 S HN 0.373 nan 8.310 nan 0.000 0.556 183 L N 0.607 121.847 121.223 0.028 0.000 2.187 183 L HA -0.146 4.195 4.340 0.001 0.000 0.213 183 L C 2.897 179.778 176.870 0.018 0.000 1.100 183 L CA 1.419 56.264 54.840 0.009 0.000 0.765 183 L CB -0.993 41.069 42.059 0.004 0.000 0.904 183 L HN 0.959 nan 8.230 nan 0.000 0.437 184 A N 0.418 123.270 122.820 0.053 0.000 1.877 184 A HA -0.200 4.120 4.320 0.001 0.000 0.216 184 A C 2.165 179.790 177.584 0.069 0.000 1.186 184 A CA 1.532 53.600 52.037 0.053 0.000 0.620 184 A CB -0.563 18.489 19.000 0.088 0.000 0.822 184 A HN 0.345 nan 8.150 nan 0.000 0.443 185 I N -0.858 119.792 120.570 0.133 0.000 2.179 185 I HA -0.256 3.915 4.170 0.001 0.000 0.242 185 I C 2.260 178.366 176.117 -0.019 0.000 1.088 185 I CA 1.279 62.628 61.300 0.082 0.000 1.357 185 I CB -0.352 37.697 38.000 0.083 0.000 1.051 185 I HN 0.234 nan 8.210 nan 0.000 0.409 186 I N 0.836 121.386 120.570 -0.034 0.000 2.286 186 I HA -0.293 3.877 4.170 0.001 0.000 0.248 186 I C 2.789 178.884 176.117 -0.035 0.000 1.115 186 I CA 1.882 63.139 61.300 -0.071 0.000 1.392 186 I CB -0.444 37.502 38.000 -0.089 0.000 1.065 186 I HN 0.289 nan 8.210 nan 0.000 0.418 187 S N -0.142 115.543 115.700 -0.024 0.000 2.414 187 S HA -0.045 4.425 4.470 0.001 0.000 0.227 187 S C 2.037 176.627 174.600 -0.015 0.000 1.022 187 S CA 0.521 58.719 58.200 -0.005 0.000 0.958 187 S CB -0.845 62.352 63.200 -0.003 0.000 0.797 187 S HN 0.392 nan 8.310 nan 0.000 0.493 188 L N 1.581 122.730 121.223 -0.123 0.000 2.012 188 L HA -0.152 4.189 4.340 0.001 0.000 0.210 188 L C 2.938 179.747 176.870 -0.103 0.000 1.073 188 L CA 1.988 56.618 54.840 -0.349 0.000 0.748 188 L CB -0.784 40.739 42.059 -0.892 0.000 0.891 188 L HN 0.403 nan 8.230 nan 0.000 0.431 189 E N 0.102 120.299 120.200 -0.005 0.000 2.049 189 E HA -0.254 4.097 4.350 0.001 0.000 0.198 189 E C 1.864 178.652 176.600 0.313 0.000 1.007 189 E CA 1.609 58.146 56.400 0.228 0.000 0.809 189 E CB -0.331 29.472 29.700 0.172 0.000 0.749 189 E HN 0.461 nan 8.360 nan 0.000 0.450 190 N N 0.035 118.856 118.700 0.201 0.000 2.381 190 N HA -0.042 4.698 4.740 0.001 0.000 0.182 190 N C 1.154 176.799 175.510 0.224 0.000 1.025 190 N CA 0.726 53.901 53.050 0.209 0.000 0.888 190 N CB 0.127 38.688 38.487 0.124 0.000 0.965 190 N HN -0.037 nan 8.380 nan 0.000 0.438 191 S N -1.082 114.765 115.700 0.245 0.000 2.539 191 S HA 0.055 4.526 4.470 0.001 0.000 0.221 191 S C 1.118 175.909 174.600 0.318 0.000 0.987 191 S CA -0.703 57.632 58.200 0.226 0.000 0.929 191 S CB 0.247 63.551 63.200 0.173 0.000 0.832 191 S HN 0.440 nan 8.310 nan 0.000 0.492 192 W N 2.765 124.210 121.300 0.241 0.000 2.318 192 W HA -0.188 4.472 4.660 0.001 0.000 0.313 192 W C 2.515 179.097 176.519 0.105 0.000 1.221 192 W CA 1.562 59.045 57.345 0.230 0.000 1.266 192 W CB -0.723 28.869 29.460 0.221 0.000 1.150 192 W HN 0.294 nan 8.180 nan 0.000 0.496 193 S N -0.395 115.331 115.700 0.043 0.000 2.368 193 S HA -0.112 4.359 4.470 0.001 0.000 0.224 193 S C 1.980 176.475 174.600 -0.176 0.000 1.029 193 S CA 1.891 59.988 58.200 -0.171 0.000 0.988 193 S CB -0.766 62.446 63.200 0.020 0.000 0.838 193 S HN 0.263 nan 8.310 nan 0.000 0.462 194 A N 1.020 123.802 122.820 -0.063 0.000 1.898 194 A HA 0.235 4.556 4.320 0.001 0.000 0.214 194 A C 2.238 179.742 177.584 -0.132 0.000 1.183 194 A CA 0.872 52.865 52.037 -0.074 0.000 0.622 194 A CB -0.719 18.279 19.000 -0.004 0.000 0.824 194 A HN 0.546 nan 8.150 nan 0.000 0.444 195 L N -0.459 120.722 121.223 -0.070 0.000 2.027 195 L HA -0.160 4.181 4.340 0.001 0.000 0.206 195 L C 2.854 179.601 176.870 -0.205 0.000 1.074 195 L CA 1.516 56.310 54.840 -0.077 0.000 0.745 195 L CB -0.318 41.813 42.059 0.121 0.000 0.898 195 L HN 0.369 nan 8.230 nan 0.000 0.433 196 S N -0.173 115.376 115.700 -0.252 0.000 2.378 196 S HA -0.343 4.128 4.470 0.001 0.000 0.229 196 S C 1.875 176.304 174.600 -0.285 0.000 1.052 196 S CA 2.226 60.222 58.200 -0.340 0.000 1.084 196 S CB -0.336 62.471 63.200 -0.656 0.000 0.950 196 S HN 0.371 nan 8.310 nan 0.000 0.440 197 K N 0.635 120.864 120.400 -0.284 0.000 2.026 197 K HA -0.136 4.185 4.320 0.001 0.000 0.208 197 K C 2.140 178.576 176.600 -0.273 0.000 1.048 197 K CA 1.284 57.429 56.287 -0.236 0.000 0.929 197 K CB -0.153 32.233 32.500 -0.189 0.000 0.713 197 K HN 0.187 nan 8.250 nan 0.000 0.439 198 Q N 0.660 120.205 119.800 -0.426 0.000 2.170 198 Q HA -0.107 4.234 4.340 0.001 0.000 0.203 198 Q C 2.184 177.779 176.000 -0.675 0.000 0.976 198 Q CA 1.236 56.608 55.803 -0.717 0.000 0.858 198 Q CB -0.161 27.779 28.738 -1.329 0.000 0.907 198 Q HN 0.485 nan 8.270 nan 0.000 0.433 199 I N 0.650 120.949 120.570 -0.451 0.000 2.226 199 I HA -0.315 3.856 4.170 0.001 0.000 0.245 199 I C 2.353 178.490 176.117 0.033 0.000 1.100 199 I CA 1.159 62.400 61.300 -0.098 0.000 1.374 199 I CB -0.158 37.847 38.000 0.008 0.000 1.057 199 I HN 0.239 nan 8.210 nan 0.000 0.413 200 Q N 0.573 120.337 119.800 -0.060 0.000 2.046 200 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 200 Q C 2.378 178.365 176.000 -0.021 0.000 0.975 200 Q CA 1.519 57.300 55.803 -0.036 0.000 0.836 200 Q CB -0.095 28.596 28.738 -0.080 0.000 0.896 200 Q HN 0.503 nan 8.270 nan 0.000 0.428 201 I N 0.739 121.272 120.570 -0.062 0.000 2.163 201 I HA -0.316 3.855 4.170 0.001 0.000 0.243 201 I C 2.387 178.525 176.117 0.035 0.000 1.085 201 I CA 1.136 62.417 61.300 -0.033 0.000 1.347 201 I CB -0.485 37.473 38.000 -0.071 0.000 1.044 201 I HN 0.200 nan 8.210 nan 0.000 0.408 202 A N 0.667 123.532 122.820 0.076 0.000 2.019 202 A HA -0.217 4.103 4.320 0.001 0.000 0.219 202 A C 2.462 180.185 177.584 0.232 0.000 1.164 202 A CA 1.933 54.077 52.037 0.179 0.000 0.644 202 A CB -0.766 18.396 19.000 0.269 0.000 0.805 202 A HN 0.567 nan 8.150 nan 0.000 0.449 203 S N -0.053 115.790 115.700 0.239 0.000 2.419 203 S HA -0.155 4.316 4.470 0.001 0.000 0.235 203 S C 1.545 176.182 174.600 0.062 0.000 1.019 203 S CA 1.991 60.280 58.200 0.148 0.000 0.982 203 S CB -0.990 62.222 63.200 0.020 0.000 0.789 203 S HN 0.844 nan 8.310 nan 0.000 0.490 204 T N -2.565 112.021 114.554 0.053 0.000 3.129 204 T HA 0.382 4.733 4.350 0.001 0.000 0.267 204 T C 0.357 175.082 174.700 0.041 0.000 1.018 204 T CA -0.290 61.828 62.100 0.030 0.000 0.903 204 T CB -0.277 68.595 68.868 0.007 0.000 1.067 204 T HN 0.345 nan 8.240 nan 0.000 0.549 205 N N 1.624 120.364 118.700 0.067 0.000 2.517 205 N HA 0.226 4.966 4.740 0.001 0.000 0.285 205 N C -0.551 175.006 175.510 0.079 0.000 1.528 205 N CA -0.436 52.653 53.050 0.064 0.000 0.892 205 N CB -0.622 37.904 38.487 0.066 0.000 1.356 205 N HN 0.348 nan 8.380 nan 0.000 0.495 206 N N -0.192 118.558 118.700 0.083 0.000 2.747 206 N HA -0.196 4.545 4.740 0.001 0.000 0.249 206 N C 0.717 176.287 175.510 0.100 0.000 1.107 206 N CA 0.967 54.066 53.050 0.082 0.000 0.707 206 N CB -1.255 37.263 38.487 0.052 0.000 1.054 206 N HN 0.500 nan 8.380 nan 0.000 0.555 207 G N -1.882 107.011 108.800 0.156 0.000 2.179 207 G HA2 -0.363 3.598 3.960 0.001 0.000 0.260 207 G HA3 -0.363 3.598 3.960 0.001 0.000 0.260 207 G C -0.222 174.726 174.900 0.080 0.000 0.977 207 G CA 0.423 45.595 45.100 0.119 0.000 0.641 207 G HN 0.399 nan 8.290 nan 0.000 0.533 208 Q N -0.036 119.829 119.800 0.109 0.000 2.256 208 Q HA 0.526 4.866 4.340 0.001 0.000 0.254 208 Q C 0.315 176.476 176.000 0.267 0.000 0.916 208 Q CA -0.669 55.201 55.803 0.113 0.000 0.932 208 Q CB 0.844 29.620 28.738 0.063 0.000 1.207 208 Q HN 0.169 nan 8.270 nan 0.000 0.426 209 F N 1.324 121.263 119.950 -0.019 0.000 2.553 209 F HA -0.042 4.486 4.527 0.001 0.000 0.356 209 F C 1.799 177.595 175.800 -0.006 0.000 1.142 209 F CA -0.210 57.782 58.000 -0.013 0.000 1.322 209 F CB 0.242 39.232 39.000 -0.017 0.000 1.126 209 F HN 0.668 nan 8.300 nan 0.000 0.599 210 E N 0.362 120.649 120.200 0.144 0.000 2.140 210 E HA 0.009 4.359 4.350 0.001 0.000 0.191 210 E C -0.319 176.328 176.600 0.078 0.000 0.973 210 E CA 0.610 57.056 56.400 0.077 0.000 0.829 210 E CB 0.401 30.117 29.700 0.026 0.000 0.781 210 E HN 0.533 nan 8.360 nan 0.000 0.466 211 S N 1.785 117.536 115.700 0.085 0.000 2.542 211 S HA 0.467 4.937 4.470 0.001 0.000 0.293 211 S C -2.668 172.036 174.600 0.173 0.000 1.089 211 S CA -1.494 56.759 58.200 0.089 0.000 0.961 211 S CB 1.835 65.060 63.200 0.042 0.000 1.062 211 S HN 0.068 nan 8.310 nan 0.000 0.483 212 P HA 0.315 nan 4.420 nan 0.000 0.272 212 P C -1.105 176.304 177.300 0.181 0.000 1.230 212 P CA -0.461 62.751 63.100 0.186 0.000 0.788 212 P CB 0.402 32.153 31.700 0.085 0.000 0.949 213 V N 2.272 122.321 119.914 0.225 0.000 2.448 213 V HA 0.218 4.339 4.120 0.001 0.000 0.295 213 V C 0.166 176.325 176.094 0.108 0.000 1.025 213 V CA -0.769 61.634 62.300 0.170 0.000 0.859 213 V CB 2.008 33.973 31.823 0.237 0.000 0.988 213 V HN 0.227 nan 8.190 nan 0.000 0.431 214 V N 6.843 126.802 119.914 0.074 0.000 2.465 214 V HA 0.476 4.597 4.120 0.001 0.000 0.279 214 V C 0.018 176.138 176.094 0.044 0.000 1.045 214 V CA -0.167 62.161 62.300 0.046 0.000 0.938 214 V CB 1.356 33.199 31.823 0.033 0.000 0.986 214 V HN 0.624 nan 8.190 nan 0.000 0.467 215 L N 5.003 126.241 121.223 0.025 0.000 2.301 215 L HA 0.657 4.998 4.340 0.001 0.000 0.264 215 L C -0.897 175.967 176.870 -0.010 0.000 1.016 215 L CA -0.969 53.875 54.840 0.007 0.000 0.821 215 L CB 2.055 44.111 42.059 -0.004 0.000 1.346 215 L HN 0.328 nan 8.230 nan 0.000 0.429 216 I N 1.402 121.961 120.570 -0.019 0.000 2.377 216 I HA 0.261 4.432 4.170 0.001 0.000 0.293 216 I C -0.111 175.978 176.117 -0.046 0.000 0.987 216 I CA -0.720 60.566 61.300 -0.023 0.000 1.185 216 I CB 1.007 39.001 38.000 -0.010 0.000 1.341 216 I HN 0.641 nan 8.210 nan 0.000 0.455 217 N N 4.466 123.133 118.700 -0.054 0.000 2.405 217 N HA 0.319 5.060 4.740 0.001 0.000 0.269 217 N C 0.646 176.113 175.510 -0.071 0.000 1.249 217 N CA -0.403 52.592 53.050 -0.092 0.000 0.974 217 N CB 0.456 38.888 38.487 -0.093 0.000 1.204 217 N HN 0.569 nan 8.380 nan 0.000 0.565 218 A N -1.445 121.309 122.820 -0.110 0.000 2.239 218 A HA -0.022 4.299 4.320 0.001 0.000 0.209 218 A C 0.840 178.433 177.584 0.015 0.000 1.171 218 A CA 0.643 52.669 52.037 -0.018 0.000 0.768 218 A CB -0.559 18.428 19.000 -0.021 0.000 0.790 218 A HN 0.634 nan 8.150 nan 0.000 0.478 219 Q N -1.019 118.775 119.800 -0.011 0.000 2.172 219 Q HA 0.217 4.558 4.340 0.001 0.000 0.217 219 Q C 0.078 176.077 176.000 -0.002 0.000 0.832 219 Q CA -0.002 55.801 55.803 -0.001 0.000 1.010 219 Q CB 0.289 29.021 28.738 -0.010 0.000 1.133 219 Q HN 0.499 nan 8.270 nan 0.000 0.489 220 N N -0.196 118.503 118.700 -0.001 0.000 2.878 220 N HA -0.148 4.592 4.740 0.001 0.000 0.247 220 N C -1.007 174.500 175.510 -0.006 0.000 1.021 220 N CA 0.704 53.754 53.050 0.000 0.000 0.873 220 N CB -0.388 38.103 38.487 0.007 0.000 1.128 220 N HN 0.229 nan 8.380 nan 0.000 0.571 221 Q N 0.415 120.207 119.800 -0.014 0.000 2.235 221 Q HA 0.301 4.641 4.340 0.001 0.000 0.250 221 Q C 0.398 176.388 176.000 -0.018 0.000 0.909 221 Q CA -0.318 55.475 55.803 -0.015 0.000 0.910 221 Q CB 0.994 29.721 28.738 -0.018 0.000 1.223 221 Q HN 0.207 nan 8.270 nan 0.000 0.432 222 R N 0.664 121.156 120.500 -0.013 0.000 2.522 222 R HA 0.204 4.545 4.340 0.001 0.000 0.284 222 R C -0.008 176.282 176.300 -0.017 0.000 1.032 222 R CA 0.040 56.133 56.100 -0.011 0.000 1.049 222 R CB 0.303 30.600 30.300 -0.006 0.000 0.956 222 R HN 0.447 nan 8.270 nan 0.000 0.422 223 V N -0.306 119.597 119.914 -0.019 0.000 2.789 223 V HA 0.468 4.589 4.120 0.001 0.000 0.311 223 V C -0.283 175.801 176.094 -0.018 0.000 1.073 223 V CA -0.861 61.423 62.300 -0.026 0.000 0.921 223 V CB 2.257 34.056 31.823 -0.039 0.000 1.009 223 V HN 0.596 nan 8.190 nan 0.000 0.426 224 T N 6.564 121.103 114.554 -0.025 0.000 2.744 224 T HA 0.595 4.946 4.350 0.001 0.000 0.291 224 T C -0.141 174.526 174.700 -0.054 0.000 0.957 224 T CA -0.163 61.924 62.100 -0.022 0.000 1.002 224 T CB 0.506 69.362 68.868 -0.020 0.000 0.919 224 T HN 0.583 nan 8.240 nan 0.000 0.468 225 I N 4.584 125.134 120.570 -0.034 0.000 2.315 225 I HA 0.305 4.476 4.170 0.001 0.000 0.291 225 I C 1.410 177.364 176.117 -0.271 0.000 1.006 225 I CA -0.398 60.829 61.300 -0.121 0.000 1.265 225 I CB 0.695 38.707 38.000 0.020 0.000 1.387 225 I HN 0.779 nan 8.210 nan 0.000 0.475 226 T N 1.278 115.468 114.554 -0.606 0.000 3.130 226 T HA 0.216 4.566 4.350 0.001 0.000 0.288 226 T C 0.123 174.238 174.700 -0.976 0.000 0.936 226 T CA -0.287 61.422 62.100 -0.651 0.000 0.897 226 T CB -0.034 68.697 68.868 -0.229 0.000 1.178 226 T HN 0.639 nan 8.240 nan 0.000 0.543 227 N N -0.154 117.849 118.700 -1.162 0.000 3.179 227 N HA 0.336 5.077 4.740 0.001 0.000 0.250 227 N C 0.353 175.562 175.510 -0.502 0.000 1.507 227 N CA -0.364 52.285 53.050 -0.669 0.000 0.883 227 N CB 1.154 39.458 38.487 -0.305 0.000 1.435 227 N HN 0.182 nan 8.380 nan 0.000 0.532 228 V N -3.533 116.208 119.914 -0.288 0.000 3.646 228 V HA 0.280 4.401 4.120 0.001 0.000 0.277 228 V C 0.097 176.051 176.094 -0.234 0.000 1.274 228 V CA 0.888 62.998 62.300 -0.316 0.000 1.164 228 V CB -0.695 30.709 31.823 -0.698 0.000 0.926 228 V HN 0.599 nan 8.190 nan 0.000 0.442 229 D N 1.628 121.915 120.400 -0.188 0.000 2.349 229 D HA 0.259 4.899 4.640 0.001 0.000 0.215 229 D C 1.249 177.481 176.300 -0.114 0.000 1.016 229 D CA 0.913 54.837 54.000 -0.127 0.000 0.870 229 D CB 0.502 41.238 40.800 -0.106 0.000 0.917 229 D HN 0.654 nan 8.370 nan 0.000 0.524 230 A N 0.380 123.114 122.820 -0.144 0.000 2.520 230 A HA 0.364 4.684 4.320 0.001 0.000 0.245 230 A C 1.747 179.296 177.584 -0.058 0.000 1.072 230 A CA 0.391 52.361 52.037 -0.111 0.000 0.761 230 A CB 0.472 19.386 19.000 -0.143 0.000 1.004 230 A HN 0.190 nan 8.150 nan 0.000 0.499 231 G N 1.453 110.225 108.800 -0.045 0.000 2.503 231 G HA2 -0.221 3.740 3.960 0.001 0.000 0.221 231 G HA3 -0.221 3.740 3.960 0.001 0.000 0.221 231 G C 1.374 176.279 174.900 0.010 0.000 1.131 231 G CA 1.241 46.328 45.100 -0.023 0.000 0.756 231 G HN 0.973 nan 8.290 nan 0.000 0.572 232 V N 0.262 120.189 119.914 0.022 0.000 2.490 232 V HA -0.154 3.967 4.120 0.001 0.000 0.250 232 V C 2.889 179.060 176.094 0.129 0.000 1.061 232 V CA 2.016 64.372 62.300 0.094 0.000 1.064 232 V CB -0.079 31.813 31.823 0.115 0.000 0.670 232 V HN 0.238 nan 8.190 nan 0.000 0.461 233 V N 0.399 120.362 119.914 0.081 0.000 2.379 233 V HA -0.142 3.978 4.120 0.001 0.000 0.243 233 V C 2.738 178.861 176.094 0.048 0.000 1.035 233 V CA 2.228 64.568 62.300 0.068 0.000 1.035 233 V CB -1.012 30.818 31.823 0.012 0.000 0.673 233 V HN 0.780 nan 8.190 nan 0.000 0.457 234 T N -2.359 112.208 114.554 0.022 0.000 2.951 234 T HA -0.041 4.310 4.350 0.001 0.000 0.268 234 T C 1.185 175.911 174.700 0.044 0.000 1.073 234 T CA 1.434 63.550 62.100 0.027 0.000 1.134 234 T CB -0.028 68.843 68.868 0.006 0.000 0.884 234 T HN 0.413 nan 8.240 nan 0.000 0.479 235 S N 0.267 115.998 115.700 0.053 0.000 3.101 235 S HA 0.361 4.831 4.470 0.001 0.000 0.252 235 S C 0.389 175.043 174.600 0.091 0.000 0.920 235 S CA -0.646 57.590 58.200 0.059 0.000 1.158 235 S CB 0.294 63.517 63.200 0.039 0.000 1.125 235 S HN 0.435 nan 8.310 nan 0.000 0.608 236 N N 1.408 120.182 118.700 0.124 0.000 2.836 236 N HA 0.256 4.997 4.740 0.001 0.000 0.311 236 N C -0.185 175.462 175.510 0.229 0.000 0.752 236 N CA -0.218 52.953 53.050 0.202 0.000 1.351 236 N CB -0.225 38.393 38.487 0.218 0.000 1.334 236 N HN 0.327 nan 8.380 nan 0.000 1.396 237 I N 1.751 122.461 120.570 0.233 0.000 2.752 237 I HA 0.092 4.262 4.170 0.001 0.000 0.289 237 I C 0.770 176.901 176.117 0.024 0.000 1.197 237 I CA 0.482 61.826 61.300 0.072 0.000 1.432 237 I CB 0.861 38.921 38.000 0.101 0.000 1.359 237 I HN 0.455 nan 8.210 nan 0.000 0.571 238 A N 7.949 130.736 122.820 -0.055 0.000 2.358 238 A HA 0.461 4.781 4.320 0.001 0.000 0.223 238 A C 0.154 177.727 177.584 -0.020 0.000 1.218 238 A CA 0.023 52.041 52.037 -0.031 0.000 0.942 238 A CB 0.296 19.263 19.000 -0.056 0.000 1.005 238 A HN 0.584 nan 8.150 nan 0.000 0.514 239 L N 0.171 121.404 121.223 0.016 0.000 2.434 239 L HA 0.536 4.876 4.340 0.001 0.000 0.260 239 L C -1.372 175.655 176.870 0.262 0.000 0.983 239 L CA -0.612 54.299 54.840 0.118 0.000 0.820 239 L CB 2.287 44.406 42.059 0.101 0.000 1.361 239 L HN 0.060 nan 8.230 nan 0.000 0.410 240 L N 3.123 124.413 121.223 0.113 0.000 2.305 240 L HA 0.426 4.767 4.340 0.001 0.000 0.284 240 L C -0.515 176.213 176.870 -0.238 0.000 1.013 240 L CA -0.788 53.991 54.840 -0.102 0.000 0.819 240 L CB 1.877 43.875 42.059 -0.102 0.000 1.227 240 L HN 0.360 nan 8.230 nan 0.000 0.417 241 L N 4.359 125.111 121.223 -0.786 0.000 2.477 241 L HA 0.132 4.472 4.340 0.001 0.000 0.272 241 L C 0.540 177.176 176.870 -0.391 0.000 1.157 241 L CA 0.614 55.002 54.840 -0.753 0.000 0.889 241 L CB 0.090 41.377 42.059 -1.286 0.000 1.158 241 L HN 0.553 nan 8.230 nan 0.000 0.473 242 N N 3.884 122.456 118.700 -0.213 0.000 2.454 242 N HA -0.024 4.717 4.740 0.001 0.000 0.254 242 N C 1.120 176.543 175.510 -0.144 0.000 1.228 242 N CA 0.249 53.209 53.050 -0.149 0.000 0.900 242 N CB 0.837 39.269 38.487 -0.092 0.000 1.089 242 N HN 0.762 nan 8.380 nan 0.000 0.449 243 R N 3.028 123.452 120.500 -0.127 0.000 2.148 243 R HA -0.042 4.298 4.340 0.001 0.000 0.227 243 R C 0.398 176.655 176.300 -0.073 0.000 1.103 243 R CA 1.352 57.388 56.100 -0.106 0.000 0.983 243 R CB -0.261 29.980 30.300 -0.097 0.000 0.874 243 R HN 0.565 nan 8.270 nan 0.000 0.451 244 N N 0.903 119.565 118.700 -0.063 0.000 2.313 244 N HA 0.004 4.744 4.740 0.001 0.000 0.207 244 N C 0.587 176.076 175.510 -0.034 0.000 1.141 244 N CA -0.234 52.789 53.050 -0.044 0.000 0.830 244 N CB 0.039 38.502 38.487 -0.039 0.000 1.008 244 N HN 0.387 nan 8.380 nan 0.000 0.481 245 N N 0.765 119.443 118.700 -0.037 0.000 2.443 245 N HA -0.068 4.673 4.740 0.001 0.000 0.184 245 N C 0.006 175.521 175.510 0.009 0.000 1.037 245 N CA 0.739 53.781 53.050 -0.013 0.000 0.896 245 N CB 0.286 38.769 38.487 -0.007 0.000 0.959 245 N HN 0.232 nan 8.380 nan 0.000 0.442 246 M N 0.290 119.889 119.600 -0.001 0.000 2.371 246 M HA 0.335 4.816 4.480 0.001 0.000 0.287 246 M C -0.993 175.304 176.300 -0.006 0.000 1.149 246 M CA -0.526 54.777 55.300 0.006 0.000 0.929 246 M CB 2.246 34.854 32.600 0.013 0.000 1.683 246 M HN -0.124 nan 8.290 nan 0.000 0.470 247 A N 0.000 122.818 122.820 -0.003 0.000 2.254 247 A HA 0.000 4.321 4.320 0.001 0.000 0.244 247 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 247 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486