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 3dbf_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIXXXXXX XXXXXXXXXX XXXXXXXXXX HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.764 176.600 0.273 0.000 0.988 24 K CA 0.000 56.390 56.287 0.171 0.000 0.838 24 K CB 0.000 32.574 32.500 0.123 0.000 1.064 25 E N 3.180 123.497 120.200 0.196 0.000 2.465 25 E HA 0.087 4.437 4.350 0.000 0.000 0.260 25 E C -0.784 175.947 176.600 0.219 0.000 0.980 25 E CA 0.266 56.757 56.400 0.152 0.000 0.927 25 E CB 0.351 30.110 29.700 0.097 0.000 0.934 25 E HN 0.379 nan 8.360 nan 0.000 0.459 26 I N 7.385 127.946 120.570 -0.014 0.000 2.342 26 I HA 0.238 4.409 4.170 0.000 0.000 0.291 26 I C -1.862 174.213 176.117 -0.070 0.000 1.010 26 I CA -2.216 58.951 61.300 -0.221 0.000 1.308 26 I CB 1.102 38.787 38.000 -0.525 0.000 1.400 26 I HN 0.494 nan 8.210 nan 0.000 0.488 27 P HA 0.006 nan 4.420 nan 0.000 0.265 27 P C -0.308 176.971 177.300 -0.036 0.000 1.187 27 P CA 0.101 63.222 63.100 0.036 0.000 0.766 27 P CB 0.574 32.322 31.700 0.080 0.000 0.820 28 D N 0.464 120.848 120.400 -0.026 0.000 2.219 28 D HA -0.041 4.599 4.640 0.000 0.000 0.205 28 D C 0.387 176.672 176.300 -0.024 0.000 0.970 28 D CA 1.237 55.216 54.000 -0.036 0.000 0.851 28 D CB 0.018 40.808 40.800 -0.016 0.000 0.943 28 D HN 0.089 nan 8.370 nan 0.000 0.488 29 V N 0.786 120.689 119.914 -0.018 0.000 2.715 29 V HA 0.403 4.523 4.120 0.000 0.000 0.310 29 V C -0.382 175.692 176.094 -0.033 0.000 1.054 29 V CA -0.864 61.425 62.300 -0.018 0.000 0.928 29 V CB 2.396 34.201 31.823 -0.029 0.000 1.007 29 V HN -0.047 nan 8.190 nan 0.000 0.437 30 L N 4.905 126.115 121.223 -0.023 0.000 2.342 30 L HA 0.716 5.056 4.340 0.000 0.000 0.276 30 L C -0.568 176.220 176.870 -0.138 0.000 0.997 30 L CA -0.665 54.142 54.840 -0.055 0.000 0.838 30 L CB 1.720 43.777 42.059 -0.004 0.000 1.224 30 L HN 0.566 nan 8.230 nan 0.000 0.416 31 V N -0.834 118.938 119.914 -0.236 0.000 2.919 31 V HA 0.772 4.893 4.120 0.000 0.000 0.316 31 V C -1.051 174.694 176.094 -0.581 0.000 1.077 31 V CA -0.675 61.383 62.300 -0.403 0.000 0.977 31 V CB 2.292 33.961 31.823 -0.256 0.000 1.039 31 V HN 0.734 nan 8.190 nan 0.000 0.441 32 D N 0.498 120.484 120.400 -0.690 0.000 2.819 32 D HA 0.485 5.125 4.640 0.000 0.000 0.232 32 D C -2.628 173.479 176.300 -0.322 0.000 1.160 32 D CA -1.983 51.641 54.000 -0.627 0.000 0.858 32 D CB 2.111 42.238 40.800 -1.121 0.000 1.610 32 D HN 0.249 nan 8.370 nan 0.000 0.481 33 P HA -0.101 nan 4.420 nan 0.000 0.221 33 P C 1.301 178.530 177.300 -0.119 0.000 1.145 33 P CA 2.257 65.287 63.100 -0.117 0.000 0.795 33 P CB 0.209 31.873 31.700 -0.061 0.000 0.775 34 R N 0.004 120.419 120.500 -0.141 0.000 2.062 34 R HA -0.023 4.317 4.340 0.000 0.000 0.213 34 R C 2.384 178.610 176.300 -0.123 0.000 1.214 34 R CA 2.176 58.209 56.100 -0.111 0.000 0.951 34 R CB -2.521 27.722 30.300 -0.096 0.000 0.804 34 R HN 0.343 nan 8.270 nan 0.000 0.473 35 T N -2.225 112.239 114.554 -0.151 0.000 3.007 35 T HA -0.014 4.336 4.350 0.000 0.000 0.270 35 T C 1.128 175.722 174.700 -0.176 0.000 1.107 35 T CA 1.265 63.283 62.100 -0.136 0.000 1.118 35 T CB -0.237 68.560 68.868 -0.117 0.000 0.889 35 T HN 0.486 nan 8.240 nan 0.000 0.506 36 M N 0.340 119.801 119.600 -0.231 0.000 2.503 36 M HA -0.152 4.328 4.480 0.000 0.000 0.199 36 M C -0.478 175.659 176.300 -0.272 0.000 0.466 36 M CA 0.882 56.042 55.300 -0.234 0.000 0.510 36 M CB -1.761 30.745 32.600 -0.156 0.000 1.858 36 M HN 0.538 nan 8.290 nan 0.000 0.799 37 K N 0.389 120.560 120.400 -0.382 0.000 2.110 37 K HA 0.670 4.990 4.320 0.000 0.000 0.263 37 K C 0.690 176.887 176.600 -0.671 0.000 0.975 37 K CA -0.199 55.800 56.287 -0.481 0.000 0.895 37 K CB 0.977 33.154 32.500 -0.538 0.000 1.060 37 K HN 0.379 nan 8.250 nan 0.000 0.448 38 R N 2.446 122.617 120.500 -0.548 0.000 2.294 38 R HA 0.338 4.678 4.340 0.000 0.000 0.319 38 R C -1.205 174.838 176.300 -0.430 0.000 0.984 38 R CA -0.415 55.423 56.100 -0.438 0.000 0.861 38 R CB 0.005 30.172 30.300 -0.223 0.000 1.104 38 R HN 0.678 nan 8.270 nan 0.000 0.451 39 Y N 1.912 122.171 120.300 -0.067 0.000 2.334 39 Y HA 0.370 4.920 4.550 0.000 0.000 0.336 39 Y C 0.693 176.582 175.900 -0.017 0.000 0.960 39 Y CA -0.773 57.317 58.100 -0.017 0.000 1.164 39 Y CB 2.274 40.743 38.460 0.016 0.000 1.155 39 Y HN 0.649 nan 8.280 nan 0.000 0.478 40 M N 5.383 125.078 119.600 0.158 0.000 2.194 40 M HA 0.202 4.682 4.480 0.000 0.000 0.347 40 M C 0.108 176.456 176.300 0.081 0.000 1.439 40 M CA -0.227 55.124 55.300 0.084 0.000 1.131 40 M CB 0.301 32.940 32.600 0.065 0.000 1.733 40 M HN 0.665 nan 8.290 nan 0.000 0.467 41 R N 4.369 124.887 120.500 0.031 0.000 2.402 41 R HA 0.198 4.538 4.340 0.000 0.000 0.331 41 R C 0.093 176.417 176.300 0.039 0.000 1.040 41 R CA 0.273 56.367 56.100 -0.010 0.000 0.980 41 R CB 0.059 30.271 30.300 -0.147 0.000 0.967 41 R HN 0.968 nan 8.270 nan 0.000 0.440 42 G N 3.718 112.588 108.800 0.116 0.000 2.882 42 G HA2 0.151 4.112 3.960 0.000 0.000 0.164 42 G HA3 0.151 4.112 3.960 0.000 0.000 0.164 42 G C -0.667 174.388 174.900 0.259 0.000 1.429 42 G CA -0.759 44.428 45.100 0.146 0.000 1.059 42 G HN 0.711 nan 8.290 nan 0.000 0.581 43 R N -0.853 119.772 120.500 0.209 0.000 2.543 43 R HA 0.286 4.626 4.340 0.000 0.000 0.277 43 R C -0.620 175.818 176.300 0.230 0.000 1.074 43 R CA -0.563 55.668 56.100 0.218 0.000 1.076 43 R CB 0.565 30.937 30.300 0.120 0.000 0.993 43 R HN 0.256 nan 8.270 nan 0.000 0.459 44 F N 3.338 123.289 119.950 0.002 0.000 2.529 44 F HA 0.037 4.564 4.527 0.000 0.000 0.365 44 F C 0.549 176.212 175.800 -0.228 0.000 1.102 44 F CA -0.003 57.776 58.000 -0.368 0.000 1.271 44 F CB 0.655 39.474 39.000 -0.302 0.000 1.120 44 F HN 0.485 nan 8.300 nan 0.000 0.579 45 L N 4.541 125.185 121.223 -0.964 0.000 2.685 45 L HA 0.476 4.816 4.340 0.000 0.000 0.235 45 L C 0.824 177.229 176.870 -0.775 0.000 1.070 45 L CA 0.362 54.828 54.840 -0.623 0.000 0.888 45 L CB 0.105 41.956 42.059 -0.345 0.000 1.203 45 L HN 0.858 nan 8.230 nan 0.000 0.499 46 G N 0.799 108.790 108.800 -1.348 0.000 2.352 46 G HA2 0.108 4.068 3.960 0.000 0.000 0.302 46 G HA3 0.108 4.068 3.960 0.000 0.000 0.302 46 G C -1.790 172.826 174.900 -0.473 0.000 1.370 46 G CA -0.795 43.818 45.100 -0.813 0.000 0.918 46 G HN -0.104 nan 8.290 nan 0.000 0.610 47 K N -0.736 119.606 120.400 -0.097 0.000 2.211 47 K HA 0.854 5.174 4.320 0.000 0.000 0.237 47 K C 0.018 176.632 176.600 0.024 0.000 1.002 47 K CA -0.567 55.748 56.287 0.047 0.000 0.885 47 K CB 2.209 34.798 32.500 0.148 0.000 1.136 47 K HN 1.850 nan 8.250 nan 0.000 0.448 48 G N -0.374 108.454 108.800 0.047 0.000 3.743 48 G HA2 0.450 4.410 3.960 0.000 0.000 0.289 48 G HA3 0.450 4.410 3.960 0.000 0.000 0.289 48 G C 0.344 175.276 174.900 0.053 0.000 2.097 48 G CA 0.301 45.429 45.100 0.047 0.000 0.624 48 G HN 0.977 nan 8.290 nan 0.000 0.402 49 G N 0.524 109.355 108.800 0.052 0.000 2.595 49 G HA2 0.113 4.073 3.960 0.000 0.000 0.297 49 G HA3 0.113 4.073 3.960 0.000 0.000 0.297 49 G C 1.385 176.320 174.900 0.058 0.000 1.181 49 G CA 1.446 46.577 45.100 0.052 0.000 0.963 49 G HN 1.754 nan 8.290 nan 0.000 0.541 50 F N 1.614 121.597 119.950 0.056 0.000 2.776 50 F HA 0.784 5.311 4.527 0.000 0.000 0.300 50 F C 1.704 177.547 175.800 0.072 0.000 1.116 50 F CA 1.310 59.348 58.000 0.063 0.000 1.375 50 F CB -0.459 nan 39.000 nan 0.000 1.109 50 F HN 1.643 nan 8.300 nan 0.000 0.585 51 A N 0.723 123.583 122.820 0.066 0.000 2.306 51 A HA 0.641 4.961 4.320 0.000 0.000 0.314 51 A C -0.047 177.587 177.584 0.083 0.000 1.164 51 A CA -0.590 51.486 52.037 0.065 0.000 0.822 51 A CB 0.484 19.513 19.000 0.049 0.000 1.130 51 A HN 0.467 nan 8.150 nan 0.000 0.496 52 K N 0.682 121.145 120.400 0.105 0.000 2.316 52 K HA 0.540 4.860 4.320 0.000 0.000 0.251 52 K C -1.563 175.081 176.600 0.074 0.000 0.934 52 K CA -0.446 55.926 56.287 0.142 0.000 0.802 52 K CB 2.089 34.779 32.500 0.318 0.000 1.171 52 K HN 0.658 nan 8.250 nan 0.000 0.426 53 C N 2.306 121.518 119.300 -0.147 0.000 2.382 53 C HA 0.559 5.019 4.460 0.000 0.000 0.327 53 C C -1.025 173.764 174.990 -0.335 0.000 1.250 53 C CA -0.692 58.234 59.018 -0.153 0.000 1.707 53 C CB -0.290 27.348 27.740 -0.171 0.000 2.272 53 C HN 0.697 nan 8.230 nan 0.000 0.506 54 Y N 0.637 120.924 120.300 -0.020 0.000 2.477 54 Y HA 0.362 4.912 4.550 0.000 0.000 0.347 54 Y C 0.199 176.098 175.900 -0.001 0.000 0.981 54 Y CA -0.670 57.441 58.100 0.019 0.000 1.033 54 Y CB 1.007 39.515 38.460 0.080 0.000 1.245 54 Y HN 0.650 nan 8.280 nan 0.000 0.455 55 E N 4.676 124.963 120.200 0.146 0.000 2.292 55 E HA 0.211 4.561 4.350 0.000 0.000 0.265 55 E C -0.961 175.713 176.600 0.124 0.000 1.093 55 E CA -0.101 56.355 56.400 0.094 0.000 0.922 55 E CB 0.134 29.872 29.700 0.063 0.000 1.001 55 E HN 0.570 nan 8.360 nan 0.000 0.444 56 I N 1.768 122.394 120.570 0.094 0.000 2.404 56 I HA 0.458 4.628 4.170 0.000 0.000 0.293 56 I C -0.626 175.563 176.117 0.120 0.000 0.992 56 I CA -0.789 60.566 61.300 0.092 0.000 1.149 56 I CB 2.125 40.139 38.000 0.023 0.000 1.315 56 I HN 0.139 nan 8.210 nan 0.000 0.446 57 T N 3.668 118.319 114.554 0.162 0.000 2.824 57 T HA 0.208 4.558 4.350 0.000 0.000 0.280 57 T C -0.422 174.470 174.700 0.321 0.000 0.995 57 T CA -0.360 61.853 62.100 0.187 0.000 1.009 57 T CB 1.383 70.317 68.868 0.110 0.000 0.955 57 T HN 0.623 nan 8.240 nan 0.000 0.452 58 D N 2.608 123.236 120.400 0.380 0.000 2.371 58 D HA 0.086 4.726 4.640 0.000 0.000 0.256 58 D C 0.891 177.270 176.300 0.132 0.000 1.193 58 D CA -0.068 54.142 54.000 0.350 0.000 0.881 58 D CB 0.810 41.834 40.800 0.374 0.000 1.143 58 D HN 0.503 nan 8.370 nan 0.000 0.473 59 M N 2.515 122.137 119.600 0.038 0.000 2.557 59 M HA -0.099 4.381 4.480 0.000 0.000 0.259 59 M C 0.929 177.225 176.300 -0.008 0.000 1.086 59 M CA 0.744 56.048 55.300 0.006 0.000 1.096 59 M CB 0.150 32.731 32.600 -0.031 0.000 1.424 59 M HN 0.302 nan 8.290 nan 0.000 0.488 60 D N -0.549 119.843 120.400 -0.012 0.000 2.566 60 D HA -0.037 4.603 4.640 0.000 0.000 0.253 60 D C 1.937 178.245 176.300 0.012 0.000 0.992 60 D CA 1.479 55.472 54.000 -0.012 0.000 0.940 60 D CB 0.233 41.013 40.800 -0.033 0.000 1.095 60 D HN 0.222 nan 8.370 nan 0.000 0.480 61 T N -2.291 112.285 114.554 0.036 0.000 3.067 61 T HA 0.117 4.467 4.350 0.000 0.000 0.257 61 T C 0.883 175.609 174.700 0.044 0.000 1.105 61 T CA 0.520 62.648 62.100 0.047 0.000 1.104 61 T CB 0.084 68.998 68.868 0.077 0.000 0.925 61 T HN 0.025 nan 8.240 nan 0.000 0.498 62 K N 0.630 121.063 120.400 0.055 0.000 3.341 62 K HA -0.144 4.176 4.320 0.000 0.000 0.305 62 K C -0.345 176.270 176.600 0.026 0.000 1.270 62 K CA 0.874 57.187 56.287 0.042 0.000 0.897 62 K CB -2.054 30.458 32.500 0.019 0.000 1.264 62 K HN 0.676 nan 8.250 nan 0.000 0.468 63 E N 0.566 120.796 120.200 0.049 0.000 2.338 63 E HA 0.259 4.609 4.350 0.000 0.000 0.272 63 E C -0.160 176.385 176.600 -0.090 0.000 1.029 63 E CA -0.436 55.934 56.400 -0.050 0.000 0.872 63 E CB 1.027 30.726 29.700 -0.002 0.000 1.015 63 E HN 0.030 nan 8.360 nan 0.000 0.417 64 V N 3.581 123.310 119.914 -0.308 0.000 2.532 64 V HA 0.488 4.608 4.120 0.000 0.000 0.295 64 V C -0.409 175.354 176.094 -0.552 0.000 1.041 64 V CA -0.629 61.527 62.300 -0.241 0.000 0.926 64 V CB 0.355 32.089 31.823 -0.148 0.000 0.992 64 V HN 0.499 nan 8.190 nan 0.000 0.457 65 F N 0.761 120.642 119.950 -0.115 0.000 2.629 65 F HA 0.761 5.288 4.527 0.000 0.000 0.316 65 F C 0.265 175.988 175.800 -0.130 0.000 1.081 65 F CA -0.887 57.017 58.000 -0.160 0.000 0.954 65 F CB 1.958 40.802 39.000 -0.259 0.000 1.337 65 F HN 0.572 nan 8.300 nan 0.000 0.474 66 A N 1.027 123.897 122.820 0.084 0.000 2.279 66 A HA 0.617 4.938 4.320 0.000 0.000 0.306 66 A C 0.051 177.625 177.584 -0.017 0.000 1.300 66 A CA -0.237 51.804 52.037 0.007 0.000 0.925 66 A CB -0.387 18.586 19.000 -0.046 0.000 1.152 66 A HN 0.901 nan 8.150 nan 0.000 0.544 67 G N 2.555 111.358 108.800 0.004 0.000 2.428 67 G HA2 0.425 4.386 3.960 0.000 0.000 0.320 67 G HA3 0.425 4.386 3.960 0.000 0.000 0.320 67 G C -0.172 174.752 174.900 0.040 0.000 1.098 67 G CA -0.548 44.549 45.100 -0.006 0.000 0.984 67 G HN 0.679 nan 8.290 nan 0.000 0.444 68 K N 1.753 122.148 120.400 -0.009 0.000 2.383 68 K HA 0.269 4.589 4.320 0.000 0.000 0.286 68 K C -0.502 176.106 176.600 0.014 0.000 1.051 68 K CA -0.111 56.182 56.287 0.009 0.000 0.974 68 K CB 1.517 34.009 32.500 -0.014 0.000 0.968 68 K HN 0.225 nan 8.250 nan 0.000 0.475 69 V N 4.744 124.679 119.914 0.035 0.000 2.350 69 V HA 0.225 4.345 4.120 0.000 0.000 0.285 69 V C -0.392 175.667 176.094 -0.058 0.000 1.014 69 V CA -0.923 61.336 62.300 -0.068 0.000 0.831 69 V CB 1.550 33.351 31.823 -0.037 0.000 1.000 69 V HN 0.397 nan 8.190 nan 0.000 0.433 70 V N 6.663 126.523 119.914 -0.090 0.000 2.448 70 V HA 0.491 4.611 4.120 0.000 0.000 0.295 70 V C -2.494 173.652 176.094 0.087 0.000 1.025 70 V CA -2.340 59.966 62.300 0.011 0.000 0.859 70 V CB 1.935 33.759 31.823 0.002 0.000 0.988 70 V HN 0.652 nan 8.190 nan 0.000 0.431 71 P HA 0.321 nan 4.420 nan 0.000 0.278 71 P C 0.367 177.678 177.300 0.018 0.000 1.238 71 P CA -0.485 62.739 63.100 0.208 0.000 0.794 71 P CB 0.942 32.785 31.700 0.238 0.000 0.955 72 K N 0.845 121.197 120.400 -0.080 0.000 2.362 72 K HA -0.067 4.253 4.320 0.000 0.000 0.200 72 K C 1.667 178.239 176.600 -0.046 0.000 1.046 72 K CA 1.340 57.591 56.287 -0.061 0.000 0.952 72 K CB -0.233 32.217 32.500 -0.083 0.000 0.753 72 K HN 0.533 nan 8.250 nan 0.000 0.466 73 S N 0.080 115.748 115.700 -0.054 0.000 2.447 73 S HA -0.143 4.328 4.470 0.000 0.000 0.233 73 S C 2.296 176.899 174.600 0.005 0.000 1.006 73 S CA 1.149 59.334 58.200 -0.026 0.000 0.957 73 S CB -0.346 62.839 63.200 -0.025 0.000 0.773 73 S HN 0.288 nan 8.310 nan 0.000 0.507 74 M N 0.377 119.988 119.600 0.018 0.000 2.541 74 M HA 0.546 5.026 4.480 0.000 0.000 0.252 74 M C 1.363 177.675 176.300 0.019 0.000 1.125 74 M CA 0.859 56.175 55.300 0.027 0.000 1.091 74 M CB -0.912 31.713 32.600 0.041 0.000 1.420 74 M HN 0.342 nan 8.290 nan 0.000 0.486 75 L N 0.559 121.787 121.223 0.009 0.000 3.062 75 L HA 0.363 4.703 4.340 0.000 0.000 0.255 75 L C 1.498 178.371 176.870 0.005 0.000 1.274 75 L CA 0.231 55.074 54.840 0.004 0.000 1.047 75 L CB -0.689 41.370 42.059 0.001 0.000 1.402 75 L HN 0.479 nan 8.230 nan 0.000 0.550 76 L N -0.321 120.907 121.223 0.007 0.000 2.201 76 L HA -0.084 4.256 4.340 0.000 0.000 0.212 76 L C 1.385 178.266 176.870 0.019 0.000 1.105 76 L CA 0.888 55.732 54.840 0.008 0.000 0.775 76 L CB -0.020 42.042 42.059 0.005 0.000 0.913 76 L HN 0.222 nan 8.230 nan 0.000 0.440 77 K N 0.272 120.690 120.400 0.030 0.000 2.298 77 K HA 0.096 4.416 4.320 0.000 0.000 0.280 77 K C -1.670 174.958 176.600 0.046 0.000 1.032 77 K CA -1.449 54.867 56.287 0.049 0.000 0.958 77 K CB 1.461 34.011 32.500 0.083 0.000 0.978 77 K HN -0.240 nan 8.250 nan 0.000 0.472 78 P HA -0.129 nan 4.420 nan 0.000 0.220 78 P C 0.485 177.821 177.300 0.061 0.000 1.148 78 P CA 1.092 64.221 63.100 0.047 0.000 0.803 78 P CB 0.098 31.826 31.700 0.047 0.000 0.782 79 H N 0.380 119.453 119.070 0.004 0.000 2.299 79 H HA -0.068 4.488 4.556 0.000 0.000 0.302 79 H C 1.866 177.197 175.328 0.005 0.000 1.078 79 H CA 1.835 57.885 56.048 0.003 0.000 1.323 79 H CB -0.605 29.158 29.762 0.002 0.000 1.381 79 H HN 0.046 nan 8.280 nan 0.000 0.498 80 Q N 0.002 119.625 119.800 -0.295 0.000 2.167 80 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 80 Q C 2.571 178.473 176.000 -0.165 0.000 0.970 80 Q CA 1.684 57.310 55.803 -0.296 0.000 0.855 80 Q CB -0.062 28.624 28.738 -0.086 0.000 0.911 80 Q HN 0.653 nan 8.270 nan 0.000 0.438 81 K N 1.528 121.876 120.400 -0.087 0.000 2.280 81 K HA -0.194 4.126 4.320 0.000 0.000 0.202 81 K C 1.590 178.156 176.600 -0.057 0.000 1.047 81 K CA 1.549 57.809 56.287 -0.046 0.000 0.942 81 K CB -0.535 31.959 32.500 -0.011 0.000 0.739 81 K HN 0.391 nan 8.250 nan 0.000 0.457 82 E N 0.115 120.263 120.200 -0.086 0.000 2.051 82 E HA -0.160 4.190 4.350 0.000 0.000 0.189 82 E C 1.678 178.223 176.600 -0.091 0.000 0.979 82 E CA 0.668 57.023 56.400 -0.075 0.000 0.803 82 E CB 0.108 29.770 29.700 -0.065 0.000 0.761 82 E HN 0.347 nan 8.360 nan 0.000 0.451 83 K N 0.518 120.836 120.400 -0.135 0.000 2.089 83 K HA -0.191 4.129 4.320 0.000 0.000 0.210 83 K C 2.074 178.632 176.600 -0.069 0.000 1.048 83 K CA 1.330 57.553 56.287 -0.106 0.000 0.926 83 K CB -0.467 31.952 32.500 -0.134 0.000 0.714 83 K HN 0.307 nan 8.250 nan 0.000 0.448 84 M N 1.029 120.588 119.600 -0.068 0.000 2.236 84 M HA -0.126 4.354 4.480 0.000 0.000 0.266 84 M C 1.937 178.179 176.300 -0.097 0.000 1.070 84 M CA 1.563 56.828 55.300 -0.057 0.000 1.137 84 M CB -0.033 32.542 32.600 -0.043 0.000 1.378 84 M HN 0.139 nan 8.290 nan 0.000 0.426 85 S N -1.226 114.415 115.700 -0.098 0.000 2.453 85 S HA -0.056 4.415 4.470 0.000 0.000 0.231 85 S C 1.536 176.061 174.600 -0.125 0.000 1.005 85 S CA 1.321 59.442 58.200 -0.131 0.000 0.949 85 S CB -0.713 62.445 63.200 -0.071 0.000 0.774 85 S HN 0.446 nan 8.310 nan 0.000 0.510 86 T N 2.265 116.765 114.554 -0.090 0.000 2.770 86 T HA -0.012 4.338 4.350 0.000 0.000 0.263 86 T C 1.732 176.383 174.700 -0.082 0.000 1.039 86 T CA 1.298 63.351 62.100 -0.078 0.000 1.142 86 T CB -0.341 68.495 68.868 -0.053 0.000 0.868 86 T HN 0.633 nan 8.240 nan 0.000 0.435 87 E N 0.829 120.997 120.200 -0.053 0.000 2.058 87 E HA -0.129 4.221 4.350 0.000 0.000 0.194 87 E C 2.148 178.721 176.600 -0.044 0.000 0.997 87 E CA 1.063 57.466 56.400 0.004 0.000 0.801 87 E CB -0.249 29.489 29.700 0.063 0.000 0.746 87 E HN 0.474 nan 8.360 nan 0.000 0.450 88 I N 1.056 121.543 120.570 -0.138 0.000 2.179 88 I HA -0.272 3.898 4.170 0.000 0.000 0.242 88 I C 2.658 178.527 176.117 -0.414 0.000 1.088 88 I CA 1.090 62.219 61.300 -0.285 0.000 1.357 88 I CB -0.400 37.281 38.000 -0.531 0.000 1.051 88 I HN 0.193 nan 8.210 nan 0.000 0.409 89 A N 0.900 123.538 122.820 -0.304 0.000 1.948 89 A HA -0.213 4.107 4.320 0.000 0.000 0.220 89 A C 2.302 179.728 177.584 -0.263 0.000 1.177 89 A CA 1.762 53.648 52.037 -0.252 0.000 0.636 89 A CB -0.858 18.047 19.000 -0.158 0.000 0.815 89 A HN 0.434 nan 8.150 nan 0.000 0.449 90 I N -2.226 118.196 120.570 -0.245 0.000 2.333 90 I HA -0.187 3.983 4.170 0.000 0.000 0.246 90 I C 2.460 178.326 176.117 -0.418 0.000 1.106 90 I CA 1.593 62.724 61.300 -0.283 0.000 1.411 90 I CB -0.488 37.368 38.000 -0.239 0.000 1.082 90 I HN 0.523 nan 8.210 nan 0.000 0.420 91 H N 0.633 119.379 119.070 -0.540 0.000 2.389 91 H HA -0.188 4.368 4.556 0.000 0.000 0.299 91 H C 2.505 177.446 175.328 -0.645 0.000 1.081 91 H CA 1.699 57.419 56.048 -0.548 0.000 1.345 91 H CB 0.266 29.944 29.762 -0.141 0.000 1.393 91 H HN -0.055 nan 8.280 nan 0.000 0.520 92 K N 0.289 120.133 120.400 -0.926 0.000 2.103 92 K HA -0.131 4.189 4.320 0.000 0.000 0.207 92 K C 2.327 178.741 176.600 -0.310 0.000 1.048 92 K CA 1.433 57.147 56.287 -0.954 0.000 0.930 92 K CB -0.732 31.280 32.500 -0.814 0.000 0.716 92 K HN 0.605 nan 8.250 nan 0.000 0.444 93 S N -0.427 115.125 115.700 -0.247 0.000 2.555 93 S HA 0.095 4.565 4.470 0.000 0.000 0.230 93 S C 0.538 175.112 174.600 -0.044 0.000 0.978 93 S CA -0.030 58.096 58.200 -0.123 0.000 0.934 93 S CB -0.301 62.820 63.200 -0.131 0.000 0.766 93 S HN 0.215 nan 8.310 nan 0.000 0.533 94 L N 2.386 123.588 121.223 -0.035 0.000 2.357 94 L HA 0.646 4.986 4.340 0.000 0.000 0.273 94 L C -0.322 176.630 176.870 0.137 0.000 1.080 94 L CA -0.017 54.890 54.840 0.112 0.000 0.803 94 L CB 1.265 43.339 42.059 0.025 0.000 1.174 94 L HN 0.175 nan 8.230 nan 0.000 0.443 95 D N 3.041 123.543 120.400 0.170 0.000 2.354 95 D HA 0.223 4.863 4.640 0.000 0.000 0.230 95 D C -1.696 174.434 176.300 -0.283 0.000 1.361 95 D CA -0.206 53.794 54.000 0.001 0.000 0.992 95 D CB 0.899 41.724 40.800 0.042 0.000 1.409 95 D HN 0.540 nan 8.370 nan 0.000 0.573 96 N N 3.677 122.136 118.700 -0.400 0.000 2.446 96 N HA 0.213 4.953 4.740 0.000 0.000 0.272 96 N C -2.439 172.887 175.510 -0.307 0.000 1.127 96 N CA -1.244 51.454 53.050 -0.587 0.000 0.896 96 N CB 2.805 40.525 38.487 -1.278 0.000 1.658 96 N HN 0.014 nan 8.380 nan 0.000 0.483 97 P HA 0.000 nan 4.420 nan 0.000 0.242 97 P C -0.037 176.961 177.300 -0.503 0.000 1.198 97 P CA 0.971 63.854 63.100 -0.361 0.000 0.756 97 P CB -0.034 31.410 31.700 -0.426 0.000 0.911 98 H N -2.142 116.888 119.070 -0.068 0.000 3.230 98 H HA 0.282 4.838 4.556 0.000 0.000 0.259 98 H C 0.040 175.391 175.328 0.037 0.000 1.195 98 H CA -0.102 55.937 56.048 -0.014 0.000 1.112 98 H CB 1.165 30.907 29.762 -0.034 0.000 1.638 98 H HN -0.056 nan 8.280 nan 0.000 0.624 99 V N 1.608 121.591 119.914 0.115 0.000 2.628 99 V HA 0.185 4.306 4.120 0.000 0.000 0.306 99 V C 0.573 176.784 176.094 0.194 0.000 1.045 99 V CA -0.982 61.432 62.300 0.190 0.000 0.905 99 V CB 2.975 34.920 31.823 0.203 0.000 0.997 99 V HN -0.099 nan 8.190 nan 0.000 0.436 100 V N 3.668 123.738 119.914 0.261 0.000 2.539 100 V HA 0.089 4.209 4.120 0.000 0.000 0.300 100 V C 1.300 177.645 176.094 0.420 0.000 1.019 100 V CA 0.693 63.164 62.300 0.285 0.000 1.160 100 V CB 0.471 32.451 31.823 0.262 0.000 0.901 100 V HN 1.064 nan 8.190 nan 0.000 0.481 101 G N 4.940 113.921 108.800 0.301 0.000 2.299 101 G HA2 0.217 4.177 3.960 0.000 0.000 0.256 101 G HA3 0.217 4.177 3.960 0.000 0.000 0.256 101 G C -0.644 174.418 174.900 0.271 0.000 1.259 101 G CA -0.255 45.009 45.100 0.273 0.000 0.943 101 G HN 0.586 nan 8.290 nan 0.000 0.479 102 F N 2.195 122.165 119.950 0.033 0.000 2.410 102 F HA 0.424 4.951 4.527 0.000 0.000 0.348 102 F C 0.711 176.339 175.800 -0.287 0.000 1.106 102 F CA -0.420 57.524 58.000 -0.093 0.000 1.163 102 F CB 1.215 40.222 39.000 0.013 0.000 1.129 102 F HN 0.584 nan 8.300 nan 0.000 0.516 103 H N 3.518 122.332 119.070 -0.426 0.000 2.767 103 H HA 0.419 4.975 4.556 0.000 0.000 0.235 103 H C 0.025 175.165 175.328 -0.313 0.000 1.256 103 H CA 0.022 55.914 56.048 -0.261 0.000 0.957 103 H CB 0.441 29.993 29.762 -0.349 0.000 2.117 103 H HN 0.896 nan 8.280 nan 0.000 0.602 104 G N 0.824 109.508 108.800 -0.194 0.000 2.895 104 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 104 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 104 G C -0.598 174.367 174.900 0.107 0.000 1.108 104 G CA -0.493 44.689 45.100 0.136 0.000 0.761 104 G HN 0.371 nan 8.290 nan 0.000 0.611 105 F N 1.478 121.536 119.950 0.179 0.000 2.598 105 F HA 0.971 5.498 4.527 0.000 0.000 0.327 105 F C -0.155 175.835 175.800 0.317 0.000 1.057 105 F CA -1.223 56.853 58.000 0.127 0.000 0.957 105 F CB 1.703 40.806 39.000 0.171 0.000 1.278 105 F HN 1.183 nan 8.300 nan 0.000 0.484 106 F N -0.925 118.970 119.950 -0.092 0.000 3.052 106 F HA 0.738 5.265 4.527 0.000 0.000 0.323 106 F C -1.864 174.035 175.800 0.164 0.000 1.178 106 F CA -1.175 56.719 58.000 -0.177 0.000 0.892 106 F CB 1.344 40.293 39.000 -0.086 0.000 1.416 106 F HN 0.786 nan 8.300 nan 0.000 0.488 107 E N -0.117 120.332 120.200 0.415 0.000 2.375 107 E HA 0.510 4.860 4.350 0.000 0.000 0.280 107 E C -2.314 174.525 176.600 0.398 0.000 0.972 107 E CA -0.977 55.651 56.400 0.380 0.000 0.782 107 E CB 2.793 32.618 29.700 0.209 0.000 1.229 107 E HN 0.653 nan 8.360 nan 0.000 0.439 108 D N 0.676 121.326 120.400 0.416 0.000 2.616 108 D HA 0.213 4.854 4.640 0.000 0.000 0.260 108 D C 0.260 176.646 176.300 0.143 0.000 1.158 108 D CA -0.532 53.633 54.000 0.275 0.000 1.085 108 D CB 0.350 41.347 40.800 0.328 0.000 1.222 108 D HN 0.332 nan 8.370 nan 0.000 0.626 109 D N -0.688 119.760 120.400 0.081 0.000 2.149 109 D HA -0.132 4.508 4.640 0.000 0.000 0.198 109 D C 0.806 177.060 176.300 -0.077 0.000 0.990 109 D CA 1.211 55.216 54.000 0.008 0.000 0.839 109 D CB 0.120 40.919 40.800 -0.000 0.000 0.948 109 D HN 0.395 nan 8.370 nan 0.000 0.460 110 D N -0.851 119.456 120.400 -0.155 0.000 2.290 110 D HA 0.044 4.684 4.640 0.000 0.000 0.224 110 D C 0.411 176.319 176.300 -0.653 0.000 0.967 110 D CA 0.521 54.218 54.000 -0.506 0.000 0.893 110 D CB 0.303 40.618 40.800 -0.808 0.000 1.037 110 D HN 0.124 nan 8.370 nan 0.000 0.477 111 F N 0.188 120.105 119.950 -0.056 0.000 2.561 111 F HA 0.430 4.957 4.527 0.000 0.000 0.321 111 F C 0.064 175.592 175.800 -0.454 0.000 1.065 111 F CA -1.180 56.633 58.000 -0.310 0.000 0.934 111 F CB 1.754 40.431 39.000 -0.538 0.000 1.215 111 F HN -0.423 nan 8.300 nan 0.000 0.471 112 V N 2.369 122.119 119.914 -0.274 0.000 2.398 112 V HA 0.370 4.490 4.120 0.000 0.000 0.286 112 V C -1.076 174.752 176.094 -0.444 0.000 1.026 112 V CA -0.953 61.213 62.300 -0.224 0.000 0.868 112 V CB 0.954 32.763 31.823 -0.023 0.000 0.982 112 V HN 0.544 nan 8.190 nan 0.000 0.443 113 Y N 2.964 123.146 120.300 -0.197 0.000 2.377 113 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 113 Y C -0.038 175.651 175.900 -0.351 0.000 1.011 113 Y CA -0.993 56.860 58.100 -0.412 0.000 1.093 113 Y CB 2.042 39.937 38.460 -0.941 0.000 1.201 113 Y HN 0.329 nan 8.280 nan 0.000 0.455 114 V N 4.265 124.117 119.914 -0.104 0.000 2.483 114 V HA 0.396 4.516 4.120 0.000 0.000 0.297 114 V C -0.681 175.277 176.094 -0.227 0.000 1.027 114 V CA -0.945 61.278 62.300 -0.128 0.000 0.855 114 V CB 1.653 33.431 31.823 -0.076 0.000 0.995 114 V HN 0.549 nan 8.190 nan 0.000 0.424 115 V N 6.945 126.654 119.914 -0.342 0.000 2.407 115 V HA 0.578 4.698 4.120 0.000 0.000 0.278 115 V C -0.038 175.808 176.094 -0.413 0.000 1.037 115 V CA -0.218 61.849 62.300 -0.388 0.000 0.900 115 V CB 1.295 32.818 31.823 -0.499 0.000 0.983 115 V HN 0.648 nan 8.190 nan 0.000 0.459 116 L N 2.311 123.425 121.223 -0.182 0.000 2.397 116 L HA 0.554 4.894 4.340 0.000 0.000 0.251 116 L C -0.016 176.982 176.870 0.213 0.000 1.064 116 L CA -0.836 53.978 54.840 -0.044 0.000 0.859 116 L CB 2.388 44.364 42.059 -0.138 0.000 1.468 116 L HN 0.586 nan 8.230 nan 0.000 0.411 117 E N 1.085 121.411 120.200 0.210 0.000 2.376 117 E HA 0.113 4.463 4.350 0.000 0.000 0.266 117 E C -0.905 175.695 176.600 0.001 0.000 1.009 117 E CA -0.349 56.136 56.400 0.142 0.000 0.902 117 E CB 1.120 30.913 29.700 0.155 0.000 0.972 117 E HN 0.325 nan 8.360 nan 0.000 0.439 118 I N 5.218 125.748 120.570 -0.066 0.000 2.396 118 I HA 0.083 4.253 4.170 0.000 0.000 0.289 118 I C -1.050 175.045 176.117 -0.037 0.000 1.056 118 I CA -0.178 61.080 61.300 -0.071 0.000 1.365 118 I CB 0.281 38.214 38.000 -0.113 0.000 1.407 118 I HN 0.522 nan 8.210 nan 0.000 0.509 119 C N 7.903 127.201 119.300 -0.002 0.000 2.317 119 C HA 0.378 4.838 4.460 0.000 0.000 0.306 119 C C 1.455 176.486 174.990 0.068 0.000 1.087 119 C CA -0.691 58.364 59.018 0.060 0.000 1.529 119 C CB -0.261 27.564 27.740 0.142 0.000 1.880 119 C HN 0.771 nan 8.230 nan 0.000 0.417 120 R N 0.992 121.515 120.500 0.039 0.000 2.339 120 R HA 0.024 4.364 4.340 0.000 0.000 0.199 120 R C 0.888 177.211 176.300 0.038 0.000 1.018 120 R CA 0.503 56.619 56.100 0.027 0.000 1.036 120 R CB 0.088 30.394 30.300 0.009 0.000 0.899 120 R HN 0.509 nan 8.270 nan 0.000 0.473 121 R N 1.159 121.695 120.500 0.061 0.000 2.696 121 R HA 0.229 4.569 4.340 0.000 0.000 0.355 121 R C 0.265 176.597 176.300 0.053 0.000 1.138 121 R CA -0.261 55.873 56.100 0.056 0.000 1.059 121 R CB -0.119 30.223 30.300 0.070 0.000 1.380 121 R HN 0.195 nan 8.270 nan 0.000 0.578 122 R N -0.171 120.365 120.500 0.061 0.000 3.676 122 R HA -0.245 4.095 4.340 0.000 0.000 0.537 122 R C 0.387 176.700 176.300 0.022 0.000 0.241 122 R CA 1.795 57.924 56.100 0.048 0.000 1.670 122 R CB -1.481 28.820 30.300 0.001 0.000 0.948 122 R HN 0.466 nan 8.270 nan 0.000 0.589 123 S N -1.083 114.567 115.700 -0.084 0.000 2.726 123 S HA 0.477 4.947 4.470 0.000 0.000 0.308 123 S C 0.501 174.993 174.600 -0.180 0.000 1.115 123 S CA -0.761 57.315 58.200 -0.205 0.000 0.965 123 S CB 1.811 64.760 63.200 -0.419 0.000 1.145 123 S HN 0.464 nan 8.310 nan 0.000 0.532 124 L N 0.709 121.788 121.223 -0.239 0.000 2.456 124 L HA 0.201 4.541 4.340 0.000 0.000 0.224 124 L C 1.821 178.582 176.870 -0.182 0.000 1.148 124 L CA 0.942 55.620 54.840 -0.270 0.000 0.825 124 L CB -1.059 40.795 42.059 -0.341 0.000 0.937 124 L HN 0.834 nan 8.230 nan 0.000 0.450 125 L N -0.730 120.397 121.223 -0.160 0.000 2.007 125 L HA -0.134 4.206 4.340 0.000 0.000 0.205 125 L C 2.272 179.133 176.870 -0.016 0.000 1.073 125 L CA 1.623 56.412 54.840 -0.085 0.000 0.744 125 L CB -0.615 41.378 42.059 -0.109 0.000 0.898 125 L HN 0.163 nan 8.230 nan 0.000 0.435 126 E N -0.021 120.148 120.200 -0.050 0.000 2.130 126 E HA -0.268 4.082 4.350 0.000 0.000 0.196 126 E C 2.150 178.733 176.600 -0.028 0.000 0.998 126 E CA 1.809 58.190 56.400 -0.031 0.000 0.806 126 E CB -0.624 29.054 29.700 -0.037 0.000 0.738 126 E HN 0.554 nan 8.360 nan 0.000 0.459 127 L N 0.382 121.578 121.223 -0.046 0.000 1.994 127 L HA -0.243 4.097 4.340 0.000 0.000 0.208 127 L C 2.631 179.486 176.870 -0.026 0.000 1.071 127 L CA 1.883 56.695 54.840 -0.046 0.000 0.745 127 L CB -0.328 41.669 42.059 -0.103 0.000 0.892 127 L HN 0.350 nan 8.230 nan 0.000 0.431 128 H N 0.453 119.462 119.070 -0.102 0.000 2.319 128 H HA -0.244 4.312 4.556 0.000 0.000 0.297 128 H C 2.076 177.374 175.328 -0.050 0.000 1.097 128 H CA 2.276 58.278 56.048 -0.076 0.000 1.285 128 H CB 0.028 29.738 29.762 -0.087 0.000 1.368 128 H HN 0.358 nan 8.280 nan 0.000 0.495 129 K N -0.150 120.170 120.400 -0.133 0.000 2.152 129 K HA -0.168 4.152 4.320 0.000 0.000 0.206 129 K C 2.499 179.003 176.600 -0.159 0.000 1.048 129 K CA 1.488 57.677 56.287 -0.164 0.000 0.933 129 K CB 0.042 32.531 32.500 -0.018 0.000 0.721 129 K HN 0.113 nan 8.250 nan 0.000 0.447 130 R N 0.292 120.727 120.500 -0.109 0.000 2.223 130 R HA 0.095 4.435 4.340 0.000 0.000 0.198 130 R C 1.677 177.928 176.300 -0.082 0.000 0.984 130 R CA 0.810 56.864 56.100 -0.075 0.000 1.018 130 R CB 0.349 30.623 30.300 -0.042 0.000 0.945 130 R HN -0.062 nan 8.270 nan 0.000 0.479 131 R N -0.080 120.356 120.500 -0.107 0.000 2.250 131 R HA 0.221 4.561 4.340 0.000 0.000 0.194 131 R C 0.291 176.524 176.300 -0.112 0.000 0.927 131 R CA 0.035 56.088 56.100 -0.079 0.000 1.052 131 R CB 0.252 30.533 30.300 -0.032 0.000 1.055 131 R HN 0.025 nan 8.270 nan 0.000 0.537 132 K N -0.065 120.199 120.400 -0.225 0.000 1.957 132 K HA -0.229 4.091 4.320 0.000 0.000 0.155 132 K C 0.203 176.745 176.600 -0.096 0.000 1.342 132 K CA 1.684 57.826 56.287 -0.242 0.000 0.382 132 K CB -1.699 30.714 32.500 -0.146 0.000 0.664 132 K HN 0.289 nan 8.250 nan 0.000 0.799 133 A N 2.466 125.260 122.820 -0.045 0.000 2.451 133 A HA 0.416 4.737 4.320 0.000 0.000 0.266 133 A C 0.733 178.323 177.584 0.010 0.000 1.119 133 A CA 0.158 52.192 52.037 -0.006 0.000 0.786 133 A CB -0.179 18.807 19.000 -0.023 0.000 1.061 133 A HN 0.548 nan 8.150 nan 0.000 0.503 134 V N 1.825 121.767 119.914 0.047 0.000 3.133 134 V HA 0.638 4.758 4.120 0.000 0.000 0.305 134 V C 0.762 176.895 176.094 0.064 0.000 1.084 134 V CA -0.109 62.237 62.300 0.077 0.000 1.089 134 V CB 0.485 32.401 31.823 0.156 0.000 1.073 134 V HN 1.086 nan 8.190 nan 0.000 0.477 135 T N -1.156 113.437 114.554 0.065 0.000 2.860 135 T HA 0.207 4.558 4.350 0.000 0.000 0.299 135 T C 0.863 175.609 174.700 0.077 0.000 1.045 135 T CA 0.623 62.754 62.100 0.053 0.000 1.071 135 T CB 0.911 69.802 68.868 0.039 0.000 0.985 135 T HN 0.932 nan 8.240 nan 0.000 0.537 136 E N 1.235 121.478 120.200 0.072 0.000 2.058 136 E HA -0.090 4.260 4.350 0.000 0.000 0.194 136 E C -0.751 175.882 176.600 0.056 0.000 0.997 136 E CA 1.141 57.602 56.400 0.101 0.000 0.801 136 E CB -0.951 28.805 29.700 0.095 0.000 0.746 136 E HN 0.598 nan 8.360 nan 0.000 0.450 137 P HA -0.131 nan 4.420 nan 0.000 0.220 137 P C 0.494 177.778 177.300 -0.026 0.000 1.148 137 P CA 1.214 64.306 63.100 -0.013 0.000 0.803 137 P CB 0.033 31.788 31.700 0.090 0.000 0.782 138 E N -0.256 119.950 120.200 0.010 0.000 2.047 138 E HA -0.128 4.222 4.350 0.000 0.000 0.191 138 E C 2.144 178.822 176.600 0.129 0.000 0.987 138 E CA 1.241 57.630 56.400 -0.018 0.000 0.799 138 E CB -0.574 29.180 29.700 0.090 0.000 0.752 138 E HN 0.130 nan 8.360 nan 0.000 0.449 139 A N 1.312 124.274 122.820 0.236 0.000 1.933 139 A HA -0.181 4.139 4.320 0.000 0.000 0.218 139 A C 2.024 179.796 177.584 0.313 0.000 1.175 139 A CA 1.123 53.358 52.037 0.330 0.000 0.628 139 A CB -0.365 18.801 19.000 0.276 0.000 0.814 139 A HN 0.067 nan 8.150 nan 0.000 0.444 140 R N -1.963 118.632 120.500 0.159 0.000 2.094 140 R HA -0.215 4.125 4.340 0.000 0.000 0.239 140 R C 2.172 178.595 176.300 0.205 0.000 1.137 140 R CA 2.053 58.176 56.100 0.038 0.000 0.943 140 R CB -0.631 29.512 30.300 -0.261 0.000 0.850 140 R HN 0.738 nan 8.270 nan 0.000 0.433 141 Y N 0.480 120.740 120.300 -0.066 0.000 2.097 141 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 141 Y C 1.947 177.793 175.900 -0.090 0.000 1.152 141 Y CA 1.702 59.702 58.100 -0.167 0.000 1.136 141 Y CB -0.401 37.833 38.460 -0.376 0.000 0.975 141 Y HN -0.089 nan 8.280 nan 0.000 0.498 142 F N -0.416 119.663 119.950 0.215 0.000 2.134 142 F HA -0.273 4.254 4.527 0.000 0.000 0.299 142 F C 2.317 178.120 175.800 0.006 0.000 1.097 142 F CA 1.280 59.333 58.000 0.088 0.000 1.264 142 F CB -0.851 38.246 39.000 0.163 0.000 1.001 142 F HN 0.138 nan 8.300 nan 0.000 0.479 143 M N -0.205 119.580 119.600 0.309 0.000 2.059 143 M HA -0.191 4.289 4.480 0.000 0.000 0.259 143 M C 2.323 178.694 176.300 0.119 0.000 1.072 143 M CA 1.447 56.919 55.300 0.288 0.000 1.117 143 M CB -1.441 31.476 32.600 0.529 0.000 1.320 143 M HN 0.087 nan 8.290 nan 0.000 0.408 144 R N 0.288 120.834 120.500 0.076 0.000 2.122 144 R HA -0.227 4.113 4.340 0.000 0.000 0.236 144 R C 2.212 178.311 176.300 -0.335 0.000 1.129 144 R CA 2.267 58.205 56.100 -0.270 0.000 0.925 144 R CB -0.344 29.797 30.300 -0.266 0.000 0.850 144 R HN 0.490 nan 8.270 nan 0.000 0.431 145 Q N -0.881 118.675 119.800 -0.407 0.000 2.152 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 145 Q C 2.106 177.810 176.000 -0.493 0.000 0.985 145 Q CA 2.275 57.717 55.803 -0.601 0.000 0.863 145 Q CB -0.118 28.297 28.738 -0.539 0.000 0.904 145 Q HN 0.501 nan 8.270 nan 0.000 0.422 146 T N 1.229 115.647 114.554 -0.227 0.000 2.701 146 T HA -0.091 4.259 4.350 0.000 0.000 0.263 146 T C 1.933 176.544 174.700 -0.149 0.000 1.040 146 T CA 0.991 63.011 62.100 -0.133 0.000 1.147 146 T CB -0.199 68.641 68.868 -0.047 0.000 0.865 146 T HN 0.196 nan 8.240 nan 0.000 0.426 147 I N 1.164 121.643 120.570 -0.152 0.000 2.286 147 I HA -0.228 3.943 4.170 0.000 0.000 0.248 147 I C 2.774 178.786 176.117 -0.174 0.000 1.115 147 I CA 1.339 62.546 61.300 -0.155 0.000 1.392 147 I CB -0.454 37.445 38.000 -0.168 0.000 1.065 147 I HN 0.295 nan 8.210 nan 0.000 0.418 148 Q N 0.436 120.103 119.800 -0.221 0.000 2.124 148 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 148 Q C 2.396 178.375 176.000 -0.035 0.000 0.977 148 Q CA 1.611 57.319 55.803 -0.158 0.000 0.850 148 Q CB -0.410 28.190 28.738 -0.229 0.000 0.901 148 Q HN 0.662 nan 8.270 nan 0.000 0.429 149 G N -0.152 108.620 108.800 -0.046 0.000 2.421 149 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 149 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 149 G C 1.443 176.411 174.900 0.114 0.000 1.143 149 G CA 0.532 45.695 45.100 0.105 0.000 0.784 149 G HN 0.201 nan 8.290 nan 0.000 0.541 150 V N 0.300 120.200 119.914 -0.024 0.000 2.515 150 V HA -0.181 3.939 4.120 0.000 0.000 0.250 150 V C 2.680 178.640 176.094 -0.223 0.000 1.058 150 V CA 2.060 64.280 62.300 -0.134 0.000 1.064 150 V CB -0.187 31.490 31.823 -0.244 0.000 0.675 150 V HN 0.475 nan 8.190 nan 0.000 0.461 151 Q N -0.645 119.083 119.800 -0.120 0.000 2.020 151 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 151 Q C 2.244 178.268 176.000 0.041 0.000 0.982 151 Q CA 2.285 58.046 55.803 -0.071 0.000 0.838 151 Q CB -0.368 28.342 28.738 -0.046 0.000 0.899 151 Q HN 0.704 nan 8.270 nan 0.000 0.423 152 Y N 1.022 121.318 120.300 -0.007 0.000 2.040 152 Y HA -0.342 4.208 4.550 0.000 0.000 0.275 152 Y C 1.796 177.735 175.900 0.064 0.000 1.171 152 Y CA 2.185 60.304 58.100 0.031 0.000 1.123 152 Y CB -0.515 37.977 38.460 0.053 0.000 0.963 152 Y HN 0.147 nan 8.280 nan 0.000 0.493 153 L N -0.706 120.599 121.223 0.135 0.000 1.997 153 L HA -0.362 3.978 4.340 0.000 0.000 0.216 153 L C 2.589 179.548 176.870 0.147 0.000 1.074 153 L CA 2.135 57.058 54.840 0.138 0.000 0.763 153 L CB -1.025 41.248 42.059 0.356 0.000 0.890 153 L HN 0.437 nan 8.230 nan 0.000 0.434 154 H N -0.607 118.432 119.070 -0.052 0.000 2.389 154 H HA -0.108 4.448 4.556 0.000 0.000 0.299 154 H C 2.096 177.244 175.328 -0.300 0.000 1.081 154 H CA 0.977 56.886 56.048 -0.232 0.000 1.345 154 H CB 0.088 29.631 29.762 -0.364 0.000 1.393 154 H HN 0.403 nan 8.280 nan 0.000 0.520 155 N N 1.157 119.803 118.700 -0.090 0.000 2.149 155 N HA -0.120 4.620 4.740 0.000 0.000 0.188 155 N C 0.803 176.236 175.510 -0.129 0.000 1.019 155 N CA 1.003 53.981 53.050 -0.120 0.000 0.857 155 N CB -0.319 38.111 38.487 -0.096 0.000 0.997 155 N HN 0.355 nan 8.380 nan 0.000 0.426 156 N N 0.077 118.668 118.700 -0.182 0.000 2.322 156 N HA 0.073 4.813 4.740 0.000 0.000 0.216 156 N C -0.337 175.136 175.510 -0.061 0.000 1.144 156 N CA -0.034 52.909 53.050 -0.178 0.000 0.830 156 N CB 0.378 38.652 38.487 -0.355 0.000 1.034 156 N HN -0.092 nan 8.380 nan 0.000 0.484 157 R N -1.887 118.633 120.500 0.033 0.000 3.878 157 R HA -0.106 4.235 4.340 0.000 0.000 0.330 157 R C -0.314 176.092 176.300 0.176 0.000 1.186 157 R CA 0.642 56.843 56.100 0.168 0.000 0.885 157 R CB -3.059 27.290 30.300 0.081 0.000 1.377 157 R HN 0.121 nan 8.270 nan 0.000 0.523 158 V N 1.221 121.246 119.914 0.185 0.000 2.398 158 V HA 0.584 4.704 4.120 0.000 0.000 0.286 158 V C 0.659 176.937 176.094 0.306 0.000 1.026 158 V CA -0.702 61.703 62.300 0.176 0.000 0.868 158 V CB 1.810 33.695 31.823 0.102 0.000 0.982 158 V HN 0.372 nan 8.190 nan 0.000 0.443 159 I N 4.096 124.793 120.570 0.212 0.000 2.336 159 I HA 0.365 4.535 4.170 0.000 0.000 0.292 159 I C 1.274 177.560 176.117 0.282 0.000 0.991 159 I CA -0.579 60.863 61.300 0.237 0.000 1.227 159 I CB 1.242 39.276 38.000 0.057 0.000 1.366 159 I HN 0.694 nan 8.210 nan 0.000 0.466 160 H N 6.753 125.987 119.070 0.274 0.000 2.372 160 H HA 0.044 4.600 4.556 0.000 0.000 0.301 160 H C 1.119 176.525 175.328 0.131 0.000 1.065 160 H CA 1.454 57.634 56.048 0.220 0.000 1.364 160 H CB 0.469 30.330 29.762 0.166 0.000 1.406 160 H HN 0.643 nan 8.280 nan 0.000 0.521 161 R N -0.692 119.957 120.500 0.248 0.000 3.961 161 R HA -0.210 4.130 4.340 0.000 0.000 0.457 161 R C -0.325 176.049 176.300 0.123 0.000 0.854 161 R CA 1.571 57.741 56.100 0.118 0.000 1.601 161 R CB -1.431 28.892 30.300 0.039 0.000 2.259 161 R HN 0.346 nan 8.270 nan 0.000 0.486 162 D N 0.418 120.973 120.400 0.258 0.000 2.945 162 D HA 0.263 4.903 4.640 0.000 0.000 0.369 162 D C -0.748 175.736 176.300 0.308 0.000 1.294 162 D CA -0.191 53.935 54.000 0.209 0.000 0.778 162 D CB 0.296 41.145 40.800 0.082 0.000 1.188 162 D HN 0.092 nan 8.370 nan 0.000 0.479 163 L N 2.113 123.457 121.223 0.202 0.000 2.361 163 L HA 0.326 4.667 4.340 0.000 0.000 0.278 163 L C 0.633 177.474 176.870 -0.048 0.000 1.113 163 L CA 0.238 55.030 54.840 -0.080 0.000 0.849 163 L CB 0.392 42.367 42.059 -0.140 0.000 1.155 163 L HN 0.151 nan 8.230 nan 0.000 0.452 164 K N 2.175 122.520 120.400 -0.093 0.000 2.499 164 K HA 0.443 4.763 4.320 0.000 0.000 0.277 164 K C 0.275 176.778 176.600 -0.161 0.000 1.025 164 K CA -1.006 55.219 56.287 -0.104 0.000 0.900 164 K CB 1.238 33.695 32.500 -0.073 0.000 1.494 164 K HN 0.189 nan 8.250 nan 0.000 0.442 165 L N 0.658 121.776 121.223 -0.176 0.000 2.083 165 L HA -0.081 4.259 4.340 0.000 0.000 0.209 165 L C 2.297 179.010 176.870 -0.261 0.000 1.083 165 L CA 1.982 56.694 54.840 -0.213 0.000 0.752 165 L CB -0.659 41.272 42.059 -0.214 0.000 0.899 165 L HN 1.061 nan 8.230 nan 0.000 0.433 166 G N -0.530 108.128 108.800 -0.237 0.000 2.498 166 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 166 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 166 G C 1.320 175.920 174.900 -0.500 0.000 1.119 166 G CA 0.517 45.438 45.100 -0.298 0.000 0.766 166 G HN 0.331 nan 8.290 nan 0.000 0.552 167 N N -0.173 118.295 118.700 -0.388 0.000 2.325 167 N HA 0.126 4.866 4.740 0.000 0.000 0.182 167 N C 0.480 175.779 175.510 -0.352 0.000 1.088 167 N CA 0.038 52.885 53.050 -0.338 0.000 0.879 167 N CB 0.313 38.745 38.487 -0.090 0.000 0.983 167 N HN 0.223 nan 8.380 nan 0.000 0.471 168 L N 1.566 122.568 121.223 -0.368 0.000 2.328 168 L HA 0.363 4.703 4.340 0.000 0.000 0.280 168 L C -0.493 176.249 176.870 -0.214 0.000 1.111 168 L CA -0.461 54.267 54.840 -0.187 0.000 0.909 168 L CB -0.474 41.492 42.059 -0.154 0.000 1.277 168 L HN -0.169 nan 8.230 nan 0.000 0.433 169 F N 2.953 122.902 119.950 -0.002 0.000 2.418 169 F HA 0.407 4.934 4.527 0.000 0.000 0.341 169 F C 0.396 176.223 175.800 0.045 0.000 1.120 169 F CA -0.264 57.747 58.000 0.018 0.000 1.232 169 F CB 0.829 39.853 39.000 0.039 0.000 1.175 169 F HN 0.223 nan 8.300 nan 0.000 0.569 170 L N 3.269 124.617 121.223 0.209 0.000 2.365 170 L HA 0.427 4.767 4.340 0.000 0.000 0.273 170 L C -0.384 176.581 176.870 0.158 0.000 1.000 170 L CA -0.995 53.950 54.840 0.175 0.000 0.819 170 L CB 1.664 43.801 42.059 0.131 0.000 1.284 170 L HN 0.675 nan 8.230 nan 0.000 0.418 171 N N 0.109 118.897 118.700 0.147 0.000 2.563 171 N HA 0.190 4.930 4.740 0.000 0.000 0.288 171 N C 0.103 175.666 175.510 0.089 0.000 1.246 171 N CA -0.731 52.380 53.050 0.102 0.000 0.946 171 N CB 0.671 39.208 38.487 0.084 0.000 1.213 171 N HN 0.420 nan 8.380 nan 0.000 0.578 172 D N -0.717 119.717 120.400 0.057 0.000 2.311 172 D HA -0.114 4.527 4.640 0.000 0.000 0.212 172 D C -0.223 176.109 176.300 0.054 0.000 0.972 172 D CA 1.103 55.131 54.000 0.046 0.000 0.887 172 D CB 0.015 40.829 40.800 0.024 0.000 0.915 172 D HN 0.541 nan 8.370 nan 0.000 0.497 173 D N 0.149 120.591 120.400 0.070 0.000 2.342 173 D HA 0.024 4.664 4.640 0.000 0.000 0.221 173 D C 0.909 177.284 176.300 0.125 0.000 1.101 173 D CA -0.109 53.938 54.000 0.079 0.000 0.837 173 D CB 0.460 41.303 40.800 0.071 0.000 0.938 173 D HN -0.035 nan 8.370 nan 0.000 0.508 174 M N 0.678 120.368 119.600 0.149 0.000 2.703 174 M HA -0.181 4.299 4.480 0.000 0.000 0.186 174 M C -0.866 175.646 176.300 0.354 0.000 0.582 174 M CA 0.780 56.222 55.300 0.236 0.000 0.578 174 M CB -1.969 30.733 32.600 0.169 0.000 2.115 174 M HN -0.017 nan 8.290 nan 0.000 0.611 175 D N 0.795 121.353 120.400 0.264 0.000 2.312 175 D HA 0.393 5.033 4.640 0.000 0.000 0.252 175 D C 0.221 176.676 176.300 0.258 0.000 1.150 175 D CA -0.141 54.013 54.000 0.256 0.000 0.870 175 D CB 1.290 42.196 40.800 0.176 0.000 1.153 175 D HN 0.024 nan 8.370 nan 0.000 0.457 176 V N 4.263 124.332 119.914 0.258 0.000 2.521 176 V HA 0.053 4.173 4.120 0.000 0.000 0.286 176 V C 0.661 176.896 176.094 0.234 0.000 1.034 176 V CA 0.128 62.560 62.300 0.219 0.000 1.045 176 V CB 0.197 32.111 31.823 0.151 0.000 0.974 176 V HN 0.286 nan 8.190 nan 0.000 0.480 177 K N 6.037 126.576 120.400 0.232 0.000 2.535 177 K HA 0.521 4.841 4.320 0.000 0.000 0.253 177 K C -0.834 175.931 176.600 0.275 0.000 0.953 177 K CA -0.597 55.831 56.287 0.235 0.000 0.863 177 K CB 2.173 34.792 32.500 0.199 0.000 1.111 177 K HN 0.505 nan 8.250 nan 0.000 0.431 178 I N 2.369 123.065 120.570 0.210 0.000 2.598 178 I HA 0.054 4.225 4.170 0.000 0.000 0.284 178 I C 0.961 177.199 176.117 0.202 0.000 1.140 178 I CA 0.352 61.749 61.300 0.160 0.000 1.420 178 I CB 0.570 38.602 38.000 0.052 0.000 1.387 178 I HN 0.712 nan 8.210 nan 0.000 0.553 179 G N 3.291 112.254 108.800 0.271 0.000 3.211 179 G HA2 0.421 4.381 3.960 0.000 0.000 0.262 179 G HA3 0.421 4.381 3.960 0.000 0.000 0.262 179 G C -0.918 173.981 174.900 -0.002 0.000 1.352 179 G CA -0.430 44.778 45.100 0.179 0.000 1.004 179 G HN 0.605 nan 8.290 nan 0.000 0.559 180 D N -1.807 118.653 120.400 0.099 0.000 4.201 180 D HA -0.168 4.472 4.640 0.000 0.000 0.238 180 D C -0.412 175.725 176.300 -0.272 0.000 1.070 180 D CA 0.351 54.393 54.000 0.070 0.000 1.208 180 D CB -1.079 39.831 40.800 0.182 0.000 0.825 180 D HN 0.263 nan 8.370 nan 0.000 0.404 181 F N 0.999 120.988 119.950 0.065 0.000 2.772 181 F HA 0.385 4.912 4.527 0.000 0.000 0.302 181 F C 2.204 177.952 175.800 -0.087 0.000 1.136 181 F CA -0.033 57.896 58.000 -0.118 0.000 1.322 181 F CB 0.656 39.622 39.000 -0.058 0.000 0.967 181 F HN 0.396 nan 8.300 nan 0.000 0.513 182 G N 0.337 109.171 108.800 0.056 0.000 2.485 182 G HA2 -0.183 3.777 3.960 0.000 0.000 0.221 182 G HA3 -0.183 3.777 3.960 0.000 0.000 0.221 182 G C 1.263 176.167 174.900 0.007 0.000 1.115 182 G CA 0.796 45.920 45.100 0.039 0.000 0.751 182 G HN 0.423 nan 8.290 nan 0.000 0.567 183 L N 0.085 121.289 121.223 -0.031 0.000 3.122 183 L HA 0.447 4.787 4.340 0.000 0.000 0.274 183 L C 1.044 177.899 176.870 -0.025 0.000 1.222 183 L CA -0.551 54.276 54.840 -0.023 0.000 1.028 183 L CB 0.487 42.536 42.059 -0.017 0.000 1.386 183 L HN 0.183 nan 8.230 nan 0.000 0.578 184 A N 0.080 122.887 122.820 -0.022 0.000 2.340 184 A HA 0.601 4.922 4.320 0.000 0.000 0.268 184 A C 0.041 177.650 177.584 0.041 0.000 1.100 184 A CA 0.184 52.242 52.037 0.034 0.000 0.803 184 A CB 0.998 20.101 19.000 0.172 0.000 1.043 184 A HN 0.083 nan 8.150 nan 0.000 0.488 185 T N 0.230 114.811 114.554 0.044 0.000 2.901 185 T HA 0.568 4.918 4.350 0.000 0.000 0.293 185 T C -0.785 173.913 174.700 -0.004 0.000 1.084 185 T CA -0.656 61.448 62.100 0.006 0.000 1.008 185 T CB 1.124 69.989 68.868 -0.006 0.000 1.170 185 T HN 0.705 nan 8.240 nan 0.000 0.509 186 K N 1.742 122.123 120.400 -0.031 0.000 2.318 186 K HA 0.703 5.023 4.320 0.000 0.000 0.249 186 K C -0.578 175.989 176.600 -0.055 0.000 0.942 186 K CA -0.893 55.374 56.287 -0.033 0.000 0.808 186 K CB 1.257 33.731 32.500 -0.042 0.000 1.189 186 K HN 0.586 nan 8.250 nan 0.000 0.428 215 S N 0.049 115.749 115.700 -0.000 0.000 4.383 215 S HA 0.353 4.823 4.470 0.000 0.000 0.216 215 S C 0.173 174.679 174.600 -0.156 0.000 1.122 215 S CA -0.393 57.690 58.200 -0.196 0.000 1.745 215 S CB -0.043 63.011 63.200 -0.242 0.000 1.094 215 S HN 0.374 nan 8.310 nan 0.000 0.754 216 F N 2.884 122.812 119.950 -0.036 0.000 2.325 216 F HA 0.145 4.672 4.527 0.000 0.000 0.299 216 F C 2.307 178.155 175.800 0.079 0.000 1.090 216 F CA 1.071 58.998 58.000 -0.121 0.000 1.392 216 F CB -0.280 38.579 39.000 -0.236 0.000 1.053 216 F HN 0.532 nan 8.300 nan 0.000 0.521 217 E N 1.348 121.707 120.200 0.266 0.000 2.512 217 E HA -0.062 4.288 4.350 0.000 0.000 0.195 217 E C 1.755 178.486 176.600 0.218 0.000 1.083 217 E CA 1.018 57.566 56.400 0.246 0.000 0.873 217 E CB -1.135 28.683 29.700 0.195 0.000 0.897 217 E HN 0.407 nan 8.360 nan 0.000 0.514 218 V N -1.672 118.347 119.914 0.175 0.000 2.649 218 V HA -0.082 4.039 4.120 0.000 0.000 0.248 218 V C 1.586 177.822 176.094 0.236 0.000 1.054 218 V CA 1.344 63.716 62.300 0.120 0.000 1.073 218 V CB -0.295 31.501 31.823 -0.045 0.000 0.699 218 V HN -0.117 nan 8.190 nan 0.000 0.463 219 D N 0.998 121.568 120.400 0.284 0.000 2.178 219 D HA -0.038 4.602 4.640 0.000 0.000 0.202 219 D C 2.096 178.545 176.300 0.247 0.000 0.974 219 D CA 1.270 55.452 54.000 0.303 0.000 0.841 219 D CB -0.096 40.985 40.800 0.469 0.000 0.953 219 D HN 0.405 nan 8.370 nan 0.000 0.478 220 I N 0.232 120.968 120.570 0.277 0.000 2.493 220 I HA -0.182 3.988 4.170 0.000 0.000 0.254 220 I C 2.266 178.508 176.117 0.209 0.000 1.160 220 I CA 0.579 62.004 61.300 0.208 0.000 1.445 220 I CB -1.058 37.072 38.000 0.216 0.000 1.086 220 I HN 0.294 nan 8.210 nan 0.000 0.433 221 W N 2.276 123.613 121.300 0.060 0.000 2.408 221 W HA -0.149 4.511 4.660 0.000 0.000 0.311 221 W C 2.424 178.946 176.519 0.006 0.000 1.190 221 W CA 1.394 58.755 57.345 0.027 0.000 1.321 221 W CB -0.607 28.859 29.460 0.011 0.000 1.143 221 W HN 0.036 nan 8.180 nan 0.000 0.501 222 S N 1.856 117.724 115.700 0.281 0.000 2.380 222 S HA -0.243 4.227 4.470 0.000 0.000 0.229 222 S C 1.997 176.570 174.600 -0.046 0.000 1.043 222 S CA 2.034 60.297 58.200 0.104 0.000 1.038 222 S CB -0.764 62.521 63.200 0.142 0.000 0.872 222 S HN 0.289 nan 8.310 nan 0.000 0.456 223 L N 0.743 121.960 121.223 -0.011 0.000 2.083 223 L HA -0.076 4.264 4.340 0.000 0.000 0.209 223 L C 2.757 179.578 176.870 -0.082 0.000 1.083 223 L CA 1.137 55.957 54.840 -0.034 0.000 0.752 223 L CB -1.079 40.984 42.059 0.007 0.000 0.899 223 L HN 0.423 nan 8.230 nan 0.000 0.433 224 G N -0.671 108.048 108.800 -0.136 0.000 2.446 224 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 224 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 224 G C 1.627 176.362 174.900 -0.275 0.000 1.168 224 G CA 1.049 46.017 45.100 -0.220 0.000 0.771 224 G HN 0.412 nan 8.290 nan 0.000 0.551 225 C N 0.378 119.459 119.300 -0.364 0.000 2.413 225 C HA -0.022 4.439 4.460 0.000 0.000 0.277 225 C C 2.852 177.744 174.990 -0.163 0.000 1.228 225 C CA 0.699 59.526 59.018 -0.319 0.000 1.731 225 C CB -1.121 26.442 27.740 -0.294 0.000 2.042 225 C HN 0.489 nan 8.230 nan 0.000 0.468 226 I N 0.543 121.032 120.570 -0.136 0.000 2.118 226 I HA -0.237 3.933 4.170 0.000 0.000 0.241 226 I C 2.492 178.567 176.117 -0.070 0.000 1.070 226 I CA 1.450 62.687 61.300 -0.105 0.000 1.327 226 I CB -0.606 37.341 38.000 -0.090 0.000 1.034 226 I HN 0.281 nan 8.210 nan 0.000 0.405 227 L N -0.039 121.144 121.223 -0.066 0.000 2.079 227 L HA -0.271 4.069 4.340 0.000 0.000 0.210 227 L C 2.431 179.242 176.870 -0.099 0.000 1.081 227 L CA 1.846 56.639 54.840 -0.078 0.000 0.752 227 L CB -0.890 41.091 42.059 -0.131 0.000 0.896 227 L HN 0.246 nan 8.230 nan 0.000 0.433 228 Y N 0.135 120.303 120.300 -0.220 0.000 2.089 228 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 228 Y C 2.452 178.256 175.900 -0.161 0.000 1.139 228 Y CA 2.610 60.577 58.100 -0.222 0.000 1.123 228 Y CB -0.582 37.691 38.460 -0.312 0.000 0.980 228 Y HN 0.229 nan 8.280 nan 0.000 0.493 229 T N 1.448 116.055 114.554 0.089 0.000 2.759 229 T HA -0.211 4.139 4.350 0.000 0.000 0.269 229 T C 1.981 176.683 174.700 0.003 0.000 1.042 229 T CA 1.702 63.809 62.100 0.013 0.000 1.140 229 T CB -0.524 68.250 68.868 -0.156 0.000 0.864 229 T HN 0.304 nan 8.240 nan 0.000 0.455 230 L N 0.142 121.355 121.223 -0.018 0.000 2.005 230 L HA -0.007 4.333 4.340 0.000 0.000 0.207 230 L C 2.536 179.415 176.870 0.014 0.000 1.072 230 L CA 1.279 56.139 54.840 0.034 0.000 0.744 230 L CB -0.510 41.582 42.059 0.054 0.000 0.895 230 L HN 0.245 nan 8.230 nan 0.000 0.433 231 L N -1.136 120.048 121.223 -0.066 0.000 2.156 231 L HA -0.138 4.202 4.340 0.000 0.000 0.208 231 L C 2.217 179.001 176.870 -0.143 0.000 1.095 231 L CA 0.653 55.434 54.840 -0.098 0.000 0.770 231 L CB -0.216 41.744 42.059 -0.166 0.000 0.914 231 L HN 0.108 nan 8.230 nan 0.000 0.439 232 V N -1.242 118.531 119.914 -0.235 0.000 2.949 232 V HA 0.229 4.349 4.120 0.000 0.000 0.245 232 V C 1.678 177.724 176.094 -0.080 0.000 1.086 232 V CA 1.092 63.242 62.300 -0.250 0.000 1.097 232 V CB 0.253 31.724 31.823 -0.586 0.000 0.762 232 V HN 0.609 nan 8.190 nan 0.000 0.470 233 G N 1.335 110.141 108.800 0.011 0.000 2.194 233 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 233 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 233 G C 0.275 175.309 174.900 0.224 0.000 0.987 233 G CA 0.443 45.603 45.100 0.100 0.000 0.635 233 G HN 0.894 nan 8.290 nan 0.000 0.520 234 K N -0.788 119.721 120.400 0.182 0.000 2.464 234 K HA 0.792 5.112 4.320 0.000 0.000 0.253 234 K C -3.321 173.379 176.600 0.166 0.000 0.933 234 K CA -1.758 54.644 56.287 0.190 0.000 0.801 234 K CB 1.948 34.522 32.500 0.124 0.000 1.271 234 K HN 0.101 nan 8.250 nan 0.000 0.430 235 P HA 0.178 nan 4.420 nan 0.000 0.268 235 P C -1.802 175.396 177.300 -0.171 0.000 1.205 235 P CA -1.421 61.649 63.100 -0.050 0.000 0.771 235 P CB 0.282 31.937 31.700 -0.075 0.000 0.858 236 P HA -0.044 nan 4.420 nan 0.000 0.223 236 P C 0.196 176.894 177.300 -1.004 0.000 1.151 236 P CA 1.494 63.867 63.100 -1.212 0.000 0.787 236 P CB 0.021 30.489 31.700 -2.054 0.000 0.788 237 F N -1.073 118.746 119.950 -0.219 0.000 2.729 237 F HA 0.289 4.816 4.527 0.000 0.000 0.315 237 F C 0.801 176.561 175.800 -0.066 0.000 1.102 237 F CA -0.945 56.990 58.000 -0.108 0.000 1.204 237 F CB -0.381 38.569 39.000 -0.084 0.000 1.052 237 F HN -0.189 nan 8.300 nan 0.000 0.551 238 E N 1.837 122.064 120.200 0.045 0.000 2.417 238 E HA 0.311 4.661 4.350 0.000 0.000 0.261 238 E C -0.376 176.252 176.600 0.047 0.000 1.000 238 E CA 0.676 57.099 56.400 0.038 0.000 0.919 238 E CB 0.453 30.163 29.700 0.016 0.000 0.955 238 E HN 0.162 nan 8.360 nan 0.000 0.455 239 T N 2.864 117.449 114.554 0.051 0.000 2.843 239 T HA 0.224 4.574 4.350 0.000 0.000 0.302 239 T C 0.732 175.460 174.700 0.046 0.000 1.232 239 T CA -0.422 61.709 62.100 0.051 0.000 1.009 239 T CB 1.486 70.391 68.868 0.062 0.000 1.254 239 T HN 0.319 nan 8.240 nan 0.000 0.504 240 S N 0.041 115.767 115.700 0.043 0.000 2.368 240 S HA -0.045 4.425 4.470 0.000 0.000 0.224 240 S C 1.215 175.842 174.600 0.045 0.000 1.029 240 S CA 0.415 58.638 58.200 0.039 0.000 0.988 240 S CB -0.113 63.108 63.200 0.034 0.000 0.838 240 S HN 0.821 nan 8.310 nan 0.000 0.462 241 C N 2.890 122.220 119.300 0.050 0.000 2.415 241 C HA 0.435 4.895 4.460 0.000 0.000 0.369 241 C C 1.748 176.787 174.990 0.082 0.000 1.279 241 C CA -0.984 58.069 59.018 0.058 0.000 1.886 241 C CB -0.409 27.363 27.740 0.052 0.000 2.468 241 C HN 0.509 nan 8.230 nan 0.000 0.553 242 L N 5.362 126.643 121.223 0.096 0.000 2.046 242 L HA -0.041 4.299 4.340 0.000 0.000 0.208 242 L C 2.511 179.536 176.870 0.258 0.000 1.077 242 L CA 1.920 56.854 54.840 0.157 0.000 0.747 242 L CB -0.746 41.404 42.059 0.152 0.000 0.896 242 L HN 0.843 nan 8.230 nan 0.000 0.432 243 K N -0.636 119.863 120.400 0.166 0.000 2.097 243 K HA -0.248 4.072 4.320 0.000 0.000 0.205 243 K C 2.082 178.784 176.600 0.171 0.000 1.050 243 K CA 1.483 57.858 56.287 0.146 0.000 0.938 243 K CB -0.006 32.517 32.500 0.039 0.000 0.718 243 K HN 0.369 nan 8.250 nan 0.000 0.442 244 E N 0.368 120.642 120.200 0.122 0.000 2.085 244 E HA -0.150 4.200 4.350 0.000 0.000 0.194 244 E C 1.580 178.246 176.600 0.109 0.000 0.994 244 E CA 2.238 58.697 56.400 0.099 0.000 0.801 244 E CB -0.391 29.354 29.700 0.076 0.000 0.743 244 E HN 0.235 nan 8.360 nan 0.000 0.453 245 T N -0.189 114.430 114.554 0.108 0.000 2.665 245 T HA -0.209 4.141 4.350 0.000 0.000 0.268 245 T C 1.472 176.155 174.700 -0.028 0.000 1.035 245 T CA 1.801 63.926 62.100 0.041 0.000 1.151 245 T CB -0.682 68.174 68.868 -0.022 0.000 0.862 245 T HN 0.278 nan 8.240 nan 0.000 0.438 246 Y N 1.002 121.293 120.300 -0.016 0.000 2.256 246 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 246 Y C 2.211 178.075 175.900 -0.060 0.000 1.155 246 Y CA 0.689 58.758 58.100 -0.051 0.000 1.203 246 Y CB -0.641 37.793 38.460 -0.043 0.000 0.980 246 Y HN 0.241 nan 8.280 nan 0.000 0.530 247 I N -0.749 119.894 120.570 0.122 0.000 2.233 247 I HA -0.258 3.912 4.170 0.000 0.000 0.243 247 I C 2.399 178.537 176.117 0.035 0.000 1.093 247 I CA 0.997 62.335 61.300 0.064 0.000 1.380 247 I CB -0.412 37.626 38.000 0.062 0.000 1.067 247 I HN 0.068 nan 8.210 nan 0.000 0.413 248 R N 0.985 121.516 120.500 0.051 0.000 2.103 248 R HA -0.163 4.177 4.340 0.000 0.000 0.242 248 R C 2.281 178.556 176.300 -0.042 0.000 1.142 248 R CA 1.659 57.818 56.100 0.097 0.000 0.960 248 R CB -0.767 29.668 30.300 0.225 0.000 0.858 248 R HN 0.422 nan 8.270 nan 0.000 0.439 249 I N 0.827 121.239 120.570 -0.264 0.000 2.142 249 I HA -0.278 3.892 4.170 0.000 0.000 0.240 249 I C 2.578 178.566 176.117 -0.214 0.000 1.078 249 I CA 1.367 62.400 61.300 -0.446 0.000 1.343 249 I CB -0.331 37.400 38.000 -0.449 0.000 1.046 249 I HN 0.100 nan 8.210 nan 0.000 0.405 250 K N 0.864 121.188 120.400 -0.126 0.000 2.032 250 K HA -0.177 4.143 4.320 0.000 0.000 0.209 250 K C 1.932 178.510 176.600 -0.037 0.000 1.048 250 K CA 1.282 57.521 56.287 -0.079 0.000 0.927 250 K CB -0.069 32.410 32.500 -0.036 0.000 0.712 250 K HN 0.190 nan 8.250 nan 0.000 0.441 251 K N 0.388 120.788 120.400 -0.001 0.000 2.459 251 K HA -0.033 4.287 4.320 0.000 0.000 0.193 251 K C 0.360 176.999 176.600 0.066 0.000 1.030 251 K CA 0.093 56.397 56.287 0.027 0.000 1.026 251 K CB -0.388 32.133 32.500 0.035 0.000 0.809 251 K HN 0.296 nan 8.250 nan 0.000 0.504 252 N N 1.970 120.735 118.700 0.108 0.000 2.756 252 N HA -0.157 4.583 4.740 0.000 0.000 0.248 252 N C -1.271 174.451 175.510 0.353 0.000 1.062 252 N CA 0.254 53.465 53.050 0.269 0.000 0.696 252 N CB -0.523 38.093 38.487 0.216 0.000 0.946 252 N HN 0.346 nan 8.380 nan 0.000 0.548 253 E N 1.163 121.584 120.200 0.368 0.000 2.001 253 E HA 0.210 4.560 4.350 0.000 0.000 0.279 253 E C -0.651 176.189 176.600 0.401 0.000 1.045 253 E CA -0.160 56.405 56.400 0.275 0.000 0.833 253 E CB 0.340 30.145 29.700 0.174 0.000 1.077 253 E HN 0.422 nan 8.360 nan 0.000 0.397 254 Y N -0.738 119.600 120.300 0.064 0.000 2.689 254 Y HA 0.554 5.104 4.550 0.000 0.000 0.333 254 Y C -1.264 174.579 175.900 -0.095 0.000 1.208 254 Y CA -1.290 56.713 58.100 -0.162 0.000 1.055 254 Y CB 1.031 39.169 38.460 -0.537 0.000 1.304 254 Y HN 0.160 nan 8.280 nan 0.000 0.455 255 S N 0.409 116.090 115.700 -0.032 0.000 2.603 255 S HA 0.596 5.066 4.470 0.000 0.000 0.274 255 S C -1.654 173.056 174.600 0.184 0.000 1.168 255 S CA -0.847 57.327 58.200 -0.043 0.000 0.963 255 S CB 0.949 64.105 63.200 -0.074 0.000 1.078 255 S HN 0.899 nan 8.310 nan 0.000 0.477 256 V N 3.334 123.387 119.914 0.232 0.000 2.439 256 V HA 0.313 4.433 4.120 0.000 0.000 0.271 256 V C -1.936 174.179 176.094 0.036 0.000 1.040 256 V CA -1.174 61.253 62.300 0.213 0.000 1.002 256 V CB -0.296 31.623 31.823 0.160 0.000 1.000 256 V HN 0.760 nan 8.190 nan 0.000 0.477 257 P HA 0.052 nan 4.420 nan 0.000 0.267 257 P C 1.066 178.293 177.300 -0.121 0.000 1.201 257 P CA -0.251 62.797 63.100 -0.087 0.000 0.775 257 P CB 0.401 32.049 31.700 -0.087 0.000 0.854 258 R N 1.998 122.375 120.500 -0.205 0.000 2.159 258 R HA -0.213 4.127 4.340 0.000 0.000 0.237 258 R C 1.132 177.374 176.300 -0.097 0.000 1.131 258 R CA 1.744 57.742 56.100 -0.170 0.000 0.982 258 R CB -1.050 29.125 30.300 -0.208 0.000 0.868 258 R HN 0.624 nan 8.270 nan 0.000 0.453 259 H N 0.117 119.166 119.070 -0.034 0.000 2.495 259 H HA 0.123 4.679 4.556 0.000 0.000 0.287 259 H C 0.352 175.652 175.328 -0.046 0.000 1.033 259 H CA -0.344 55.682 56.048 -0.037 0.000 1.307 259 H CB 0.225 29.964 29.762 -0.040 0.000 1.401 259 H HN 0.046 nan 8.280 nan 0.000 0.555 260 I N 2.314 122.906 120.570 0.037 0.000 2.496 260 I HA -0.095 4.075 4.170 0.000 0.000 0.285 260 I C 0.745 176.854 176.117 -0.014 0.000 1.080 260 I CA -0.450 60.837 61.300 -0.022 0.000 1.404 260 I CB 0.124 38.064 38.000 -0.100 0.000 1.403 260 I HN 0.320 nan 8.210 nan 0.000 0.539 261 N N 9.135 127.832 118.700 -0.004 0.000 2.131 261 N HA -0.092 4.649 4.740 0.000 0.000 0.276 261 N C -1.722 173.785 175.510 -0.005 0.000 1.295 261 N CA -0.577 52.479 53.050 0.010 0.000 0.818 261 N CB 0.970 39.481 38.487 0.039 0.000 1.049 261 N HN 0.302 nan 8.380 nan 0.000 0.484 262 P HA -0.174 nan 4.420 nan 0.000 0.216 262 P C 1.426 178.728 177.300 0.002 0.000 1.157 262 P CA 0.988 64.090 63.100 0.003 0.000 0.880 262 P CB 0.237 31.944 31.700 0.012 0.000 0.791 263 V N -0.410 119.517 119.914 0.021 0.000 2.490 263 V HA -0.231 3.889 4.120 0.000 0.000 0.250 263 V C 2.401 178.490 176.094 -0.008 0.000 1.061 263 V CA 2.123 64.445 62.300 0.036 0.000 1.064 263 V CB -1.663 30.208 31.823 0.081 0.000 0.670 263 V HN 0.117 nan 8.190 nan 0.000 0.461 264 A N 0.713 123.500 122.820 -0.054 0.000 1.872 264 A HA -0.148 4.172 4.320 0.000 0.000 0.214 264 A C 2.537 179.969 177.584 -0.253 0.000 1.187 264 A CA 1.826 53.690 52.037 -0.288 0.000 0.614 264 A CB -0.721 18.126 19.000 -0.255 0.000 0.826 264 A HN 0.651 nan 8.150 nan 0.000 0.442 265 S N 0.320 115.944 115.700 -0.127 0.000 2.419 265 S HA 0.050 4.521 4.470 0.000 0.000 0.233 265 S C 2.024 176.608 174.600 -0.027 0.000 1.016 265 S CA 1.260 59.420 58.200 -0.067 0.000 0.974 265 S CB -0.583 62.601 63.200 -0.026 0.000 0.786 265 S HN 0.822 nan 8.310 nan 0.000 0.492 266 A N 2.328 125.130 122.820 -0.030 0.000 1.845 266 A HA 0.062 4.382 4.320 0.000 0.000 0.215 266 A C 2.242 179.819 177.584 -0.011 0.000 1.195 266 A CA 1.628 53.665 52.037 -0.001 0.000 0.616 266 A CB -1.098 17.907 19.000 0.008 0.000 0.832 266 A HN 0.551 nan 8.150 nan 0.000 0.443 267 L N -0.035 121.151 121.223 -0.063 0.000 2.079 267 L HA -0.140 4.200 4.340 0.000 0.000 0.210 267 L C 2.201 179.026 176.870 -0.076 0.000 1.081 267 L CA 1.715 56.513 54.840 -0.070 0.000 0.752 267 L CB -0.473 41.496 42.059 -0.150 0.000 0.896 267 L HN 0.451 nan 8.230 nan 0.000 0.433 268 I N -0.756 119.743 120.570 -0.118 0.000 2.142 268 I HA -0.326 3.844 4.170 0.000 0.000 0.240 268 I C 2.681 178.782 176.117 -0.026 0.000 1.078 268 I CA 1.424 62.666 61.300 -0.096 0.000 1.343 268 I CB -0.319 37.633 38.000 -0.079 0.000 1.046 268 I HN 0.234 nan 8.210 nan 0.000 0.405 269 R N 0.315 120.854 120.500 0.065 0.000 2.091 269 R HA -0.145 4.195 4.340 0.000 0.000 0.238 269 R C 2.430 178.847 176.300 0.194 0.000 1.136 269 R CA 1.322 57.532 56.100 0.183 0.000 0.959 269 R CB -0.266 30.152 30.300 0.196 0.000 0.856 269 R HN 0.402 nan 8.270 nan 0.000 0.437 270 R N -0.037 120.539 120.500 0.127 0.000 2.090 270 R HA 0.002 4.342 4.340 0.000 0.000 0.228 270 R C 2.153 178.536 176.300 0.137 0.000 1.110 270 R CA 1.138 57.313 56.100 0.125 0.000 0.973 270 R CB -0.160 30.174 30.300 0.058 0.000 0.869 270 R HN 0.223 nan 8.270 nan 0.000 0.440 271 M N 0.363 120.011 119.600 0.079 0.000 2.476 271 M HA -0.049 4.431 4.480 0.000 0.000 0.262 271 M C 1.459 177.802 176.300 0.072 0.000 1.079 271 M CA 1.219 56.560 55.300 0.067 0.000 1.104 271 M CB 0.230 32.828 32.600 -0.003 0.000 1.409 271 M HN 0.107 nan 8.290 nan 0.000 0.467 272 L N -2.020 119.233 121.223 0.051 0.000 2.766 272 L HA 0.161 4.501 4.340 0.000 0.000 0.242 272 L C 0.472 177.541 176.870 0.332 0.000 1.136 272 L CA -0.454 54.388 54.840 0.003 0.000 0.933 272 L CB -0.243 41.573 42.059 -0.405 0.000 1.241 272 L HN 0.141 nan 8.230 nan 0.000 0.522 273 H N 0.445 119.654 119.070 0.233 0.000 3.092 273 H HA -0.054 4.502 4.556 0.000 0.000 0.332 273 H C 1.293 176.776 175.328 0.259 0.000 1.029 273 H CA 0.622 56.809 56.048 0.231 0.000 1.376 273 H CB 1.113 30.971 29.762 0.160 0.000 1.329 273 H HN 0.231 nan 8.280 nan 0.000 0.598 274 A N 3.719 126.410 122.820 -0.214 0.000 1.873 274 A HA -0.189 4.131 4.320 0.000 0.000 0.218 274 A C 1.051 178.657 177.584 0.037 0.000 1.193 274 A CA 1.727 53.720 52.037 -0.074 0.000 0.629 274 A CB -0.481 18.416 19.000 -0.170 0.000 0.826 274 A HN 0.849 nan 8.150 nan 0.000 0.447 275 D N -0.576 119.908 120.400 0.140 0.000 2.346 275 D HA 0.275 4.915 4.640 0.000 0.000 0.260 275 D C -1.768 174.679 176.300 0.244 0.000 1.252 275 D CA -2.045 52.090 54.000 0.226 0.000 0.895 275 D CB 0.962 41.935 40.800 0.289 0.000 1.097 275 D HN 0.023 nan 8.370 nan 0.000 0.489 276 P HA -0.134 nan 4.420 nan 0.000 0.219 276 P C 1.103 178.484 177.300 0.135 0.000 1.146 276 P CA 1.342 64.523 63.100 0.136 0.000 0.808 276 P CB 0.006 31.753 31.700 0.078 0.000 0.779 277 T N -4.198 110.424 114.554 0.114 0.000 3.118 277 T HA 0.047 4.397 4.350 0.000 0.000 0.260 277 T C 1.398 176.145 174.700 0.078 0.000 1.139 277 T CA 0.551 62.705 62.100 0.090 0.000 1.085 277 T CB -0.839 68.070 68.868 0.069 0.000 0.934 277 T HN 0.070 nan 8.240 nan 0.000 0.518 278 L N -0.267 121.009 121.223 0.089 0.000 2.640 278 L HA 0.368 4.709 4.340 0.000 0.000 0.230 278 L C 0.987 177.861 176.870 0.007 0.000 1.123 278 L CA -0.468 54.371 54.840 -0.003 0.000 0.900 278 L CB 0.152 42.121 42.059 -0.149 0.000 1.146 278 L HN 0.063 nan 8.230 nan 0.000 0.484 279 R N 0.805 121.367 120.500 0.104 0.000 2.539 279 R HA 0.228 4.568 4.340 0.000 0.000 0.275 279 R C -2.205 174.152 176.300 0.096 0.000 1.077 279 R CA -1.625 54.552 56.100 0.127 0.000 1.097 279 R CB 0.065 30.477 30.300 0.186 0.000 1.018 279 R HN -0.135 nan 8.270 nan 0.000 0.483 280 P HA 0.024 nan 4.420 nan 0.000 0.275 280 P C -0.679 176.674 177.300 0.089 0.000 1.228 280 P CA -0.389 62.756 63.100 0.076 0.000 0.786 280 P CB 0.977 32.722 31.700 0.075 0.000 0.927 281 S N 0.583 116.326 115.700 0.072 0.000 2.603 281 S HA 0.120 4.590 4.470 0.000 0.000 0.268 281 S C 1.420 176.046 174.600 0.044 0.000 1.317 281 S CA -0.652 57.591 58.200 0.071 0.000 1.012 281 S CB 0.130 63.358 63.200 0.047 0.000 0.926 281 S HN 0.209 nan 8.310 nan 0.000 0.539 282 V N 1.910 121.841 119.914 0.029 0.000 2.250 282 V HA -0.298 3.822 4.120 0.000 0.000 0.253 282 V C 2.987 179.054 176.094 -0.045 0.000 1.065 282 V CA 2.502 64.779 62.300 -0.038 0.000 1.039 282 V CB -2.079 29.676 31.823 -0.113 0.000 0.647 282 V HN 1.046 nan 8.190 nan 0.000 0.446 283 A N -0.476 122.323 122.820 -0.035 0.000 1.972 283 A HA -0.228 4.092 4.320 0.000 0.000 0.219 283 A C 2.137 179.708 177.584 -0.021 0.000 1.169 283 A CA 1.821 53.836 52.037 -0.037 0.000 0.635 283 A CB -0.518 18.465 19.000 -0.028 0.000 0.810 283 A HN 0.670 nan 8.150 nan 0.000 0.446 284 E N -0.398 119.805 120.200 0.004 0.000 2.482 284 E HA 0.031 4.382 4.350 0.000 0.000 0.196 284 E C 1.620 178.251 176.600 0.052 0.000 1.047 284 E CA 0.139 56.556 56.400 0.027 0.000 0.869 284 E CB -0.109 29.614 29.700 0.038 0.000 0.836 284 E HN 0.641 nan 8.360 nan 0.000 0.520 285 L N 0.205 121.452 121.223 0.040 0.000 2.049 285 L HA -0.133 4.208 4.340 0.000 0.000 0.203 285 L C 2.003 178.920 176.870 0.079 0.000 1.074 285 L CA 0.489 55.391 54.840 0.104 0.000 0.749 285 L CB -0.295 41.813 42.059 0.082 0.000 0.907 285 L HN 0.222 nan 8.230 nan 0.000 0.439 286 L N 0.051 121.167 121.223 -0.178 0.000 2.127 286 L HA -0.160 4.181 4.340 0.000 0.000 0.211 286 L C 2.698 179.519 176.870 -0.082 0.000 1.089 286 L CA 2.289 56.888 54.840 -0.402 0.000 0.757 286 L CB -2.083 39.766 42.059 -0.349 0.000 0.899 286 L HN 0.475 nan 8.230 nan 0.000 0.434 287 T N -3.856 110.706 114.554 0.014 0.000 3.088 287 T HA -0.053 4.297 4.350 0.000 0.000 0.259 287 T C 0.737 175.511 174.700 0.123 0.000 1.122 287 T CA -0.277 61.855 62.100 0.053 0.000 1.095 287 T CB -0.333 68.552 68.868 0.029 0.000 0.930 287 T HN 0.184 nan 8.240 nan 0.000 0.508 288 D N 1.492 122.019 120.400 0.211 0.000 2.449 288 D HA 0.019 4.659 4.640 0.000 0.000 0.236 288 D C 1.299 177.725 176.300 0.211 0.000 1.149 288 D CA 0.046 54.180 54.000 0.223 0.000 0.878 288 D CB 0.659 41.631 40.800 0.287 0.000 1.198 288 D HN 0.302 nan 8.370 nan 0.000 0.446 289 E N 2.272 122.557 120.200 0.142 0.000 2.114 289 E HA -0.274 4.076 4.350 0.000 0.000 0.199 289 E C 1.646 178.304 176.600 0.096 0.000 1.008 289 E CA 0.949 57.411 56.400 0.103 0.000 0.810 289 E CB -0.185 29.563 29.700 0.080 0.000 0.739 289 E HN 0.672 nan 8.360 nan 0.000 0.456 290 F N 0.322 120.238 119.950 -0.057 0.000 2.091 290 F HA -0.242 4.285 4.527 0.000 0.000 0.299 290 F C 1.601 177.251 175.800 -0.251 0.000 1.103 290 F CA 1.683 59.559 58.000 -0.205 0.000 1.228 290 F CB -0.466 38.315 39.000 -0.364 0.000 0.984 290 F HN 0.035 nan 8.300 nan 0.000 0.477 291 F N -0.016 119.823 119.950 -0.186 0.000 2.456 291 F HA -0.011 4.516 4.527 0.000 0.000 0.298 291 F C 2.415 178.091 175.800 -0.205 0.000 1.104 291 F CA 1.339 59.166 58.000 -0.289 0.000 1.435 291 F CB -0.914 38.016 39.000 -0.116 0.000 1.078 291 F HN 0.103 nan 8.300 nan 0.000 0.546 292 T N -4.186 110.390 114.554 0.036 0.000 3.044 292 T HA 0.133 4.483 4.350 0.000 0.000 0.260 292 T C 1.628 176.323 174.700 -0.009 0.000 1.019 292 T CA 0.470 62.582 62.100 0.020 0.000 0.921 292 T CB -0.309 68.588 68.868 0.048 0.000 1.053 292 T HN 0.186 nan 8.240 nan 0.000 0.533 293 S N 1.525 117.199 115.700 -0.042 0.000 2.338 293 S HA 0.495 4.966 4.470 0.000 0.000 0.197 293 S C 1.492 176.074 174.600 -0.030 0.000 0.990 293 S CA 0.220 58.405 58.200 -0.025 0.000 0.920 293 S CB -1.159 62.034 63.200 -0.011 0.000 0.903 293 S HN 0.620 nan 8.310 nan 0.000 0.542 294 G N 0.183 108.944 108.800 -0.064 0.000 2.563 294 G HA2 0.403 4.363 3.960 0.000 0.000 0.283 294 G HA3 0.403 4.363 3.960 0.000 0.000 0.283 294 G C -0.805 174.094 174.900 -0.002 0.000 1.309 294 G CA -0.725 44.361 45.100 -0.023 0.000 1.022 294 G HN 0.466 nan 8.290 nan 0.000 0.501 295 Y N 0.280 120.532 120.300 -0.081 0.000 2.610 295 Y HA 0.347 4.897 4.550 0.000 0.000 0.332 295 Y C 0.345 176.196 175.900 -0.081 0.000 1.201 295 Y CA -0.178 57.881 58.100 -0.067 0.000 1.465 295 Y CB 0.502 38.930 38.460 -0.054 0.000 1.283 295 Y HN 0.513 nan 8.280 nan 0.000 0.563 296 A N 9.225 131.644 122.820 -0.669 0.000 2.545 296 A HA 0.461 4.781 4.320 0.000 0.000 0.300 296 A C -2.703 174.447 177.584 -0.723 0.000 1.252 296 A CA -1.560 50.153 52.037 -0.541 0.000 0.753 296 A CB -0.096 18.753 19.000 -0.251 0.000 1.144 296 A HN 0.605 nan 8.150 nan 0.000 0.457 297 P HA 0.207 nan 4.420 nan 0.000 0.271 297 P C 0.536 177.761 177.300 -0.124 0.000 1.218 297 P CA -0.176 62.639 63.100 -0.475 0.000 0.780 297 P CB 0.837 32.371 31.700 -0.277 0.000 0.901 298 M N 0.628 120.198 119.600 -0.051 0.000 2.435 298 M HA 0.050 4.530 4.480 0.000 0.000 0.265 298 M C 0.758 177.159 176.300 0.167 0.000 1.104 298 M CA 1.275 56.614 55.300 0.065 0.000 1.140 298 M CB 0.131 32.745 32.600 0.024 0.000 1.372 298 M HN 0.277 nan 8.290 nan 0.000 0.456 299 R N -0.254 120.251 120.500 0.008 0.000 2.673 299 R HA 0.649 4.990 4.340 0.000 0.000 0.281 299 R C -1.689 174.411 176.300 -0.335 0.000 0.991 299 R CA -0.283 55.772 56.100 -0.076 0.000 0.896 299 R CB 1.851 32.146 30.300 -0.008 0.000 1.201 299 R HN 0.045 nan 8.270 nan 0.000 0.457 300 L N 4.063 124.981 121.223 -0.508 0.000 2.329 300 L HA 0.639 4.979 4.340 0.000 0.000 0.279 300 L C -1.901 174.853 176.870 -0.194 0.000 1.014 300 L CA -2.071 52.496 54.840 -0.455 0.000 0.814 300 L CB 1.999 43.614 42.059 -0.740 0.000 1.257 300 L HN 0.458 nan 8.230 nan 0.000 0.424 301 P HA 0.063 nan 4.420 nan 0.000 0.272 301 P C 0.570 177.856 177.300 -0.023 0.000 1.230 301 P CA -0.325 62.743 63.100 -0.053 0.000 0.788 301 P CB 0.609 32.284 31.700 -0.041 0.000 0.949 302 T N -2.799 111.756 114.554 0.002 0.000 3.007 302 T HA -0.134 4.216 4.350 0.000 0.000 0.270 302 T C 1.695 176.408 174.700 0.023 0.000 1.107 302 T CA 1.281 63.395 62.100 0.024 0.000 1.118 302 T CB -1.068 67.814 68.868 0.023 0.000 0.889 302 T HN 0.499 nan 8.240 nan 0.000 0.506 303 S N 0.851 116.557 115.700 0.009 0.000 2.419 303 S HA -0.135 4.335 4.470 0.000 0.000 0.233 303 S C 2.091 176.701 174.600 0.017 0.000 1.016 303 S CA 0.764 58.969 58.200 0.008 0.000 0.974 303 S CB -1.465 61.734 63.200 -0.002 0.000 0.786 303 S HN 0.668 nan 8.310 nan 0.000 0.492 304 C N 1.417 120.733 119.300 0.027 0.000 2.409 304 C HA 0.123 4.583 4.460 0.000 0.000 0.288 304 C C 2.415 177.450 174.990 0.074 0.000 1.395 304 C CA 0.319 59.370 59.018 0.056 0.000 1.792 304 C CB -1.844 25.944 27.740 0.081 0.000 1.847 304 C HN 0.604 nan 8.230 nan 0.000 0.534 305 L N 0.839 122.097 121.223 0.057 0.000 2.275 305 L HA -0.091 4.249 4.340 0.000 0.000 0.215 305 L C 2.546 179.426 176.870 0.017 0.000 1.119 305 L CA 1.982 56.846 54.840 0.040 0.000 0.790 305 L CB -0.407 41.672 42.059 0.034 0.000 0.919 305 L HN 0.613 nan 8.230 nan 0.000 0.443 306 T N -4.949 109.613 114.554 0.013 0.000 3.057 306 T HA 0.244 4.594 4.350 0.000 0.000 0.254 306 T C 0.266 174.965 174.700 -0.002 0.000 0.965 306 T CA 0.333 62.434 62.100 0.001 0.000 0.978 306 T CB 0.203 69.071 68.868 -0.001 0.000 1.169 306 T HN -0.018 nan 8.240 nan 0.000 0.489 307 V N -0.379 119.538 119.914 0.004 0.000 2.962 307 V HA 0.804 4.924 4.120 0.000 0.000 0.313 307 V C -3.209 172.888 176.094 0.005 0.000 1.099 307 V CA -3.013 59.287 62.300 -0.000 0.000 0.971 307 V CB 2.084 33.904 31.823 -0.005 0.000 1.028 307 V HN 0.020 nan 8.190 nan 0.000 0.430 308 P HA 0.332 nan 4.420 nan 0.000 0.271 308 P C -2.650 174.648 177.300 -0.003 0.000 1.216 308 P CA -0.855 62.248 63.100 0.005 0.000 0.776 308 P CB -0.086 31.615 31.700 0.001 0.000 0.881 309 P HA 0.237 nan 4.420 nan 0.000 0.277 309 P C -1.277 176.012 177.300 -0.018 0.000 1.240 309 P CA -0.447 62.644 63.100 -0.016 0.000 0.798 309 P CB 1.450 33.134 31.700 -0.027 0.000 0.979 310 R N 0.000 120.486 120.500 -0.024 0.000 2.786 310 R HA 0.000 4.340 4.340 0.000 0.000 0.208 310 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 310 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535