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 1oc3_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 P HA 0.357 nan 4.420 nan 0.000 0.268 2 P C 0.130 177.366 177.300 -0.106 0.000 1.205 2 P CA -0.155 62.889 63.100 -0.093 0.000 0.771 2 P CB 0.448 32.107 31.700 -0.068 0.000 0.858 3 I N 2.405 122.886 120.570 -0.148 0.000 2.754 3 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 3 I C 0.356 176.413 176.117 -0.099 0.000 1.166 3 I CA 0.165 61.378 61.300 -0.145 0.000 1.417 3 I CB 0.258 38.132 38.000 -0.209 0.000 1.382 3 I HN 0.403 nan 8.210 nan 0.000 0.588 4 K N 5.212 125.567 120.400 -0.074 0.000 2.480 4 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 4 K C -1.171 175.410 176.600 -0.033 0.000 0.990 4 K CA -1.034 55.225 56.287 -0.046 0.000 0.857 4 K CB 1.335 33.814 32.500 -0.035 0.000 1.384 4 K HN 0.278 nan 8.250 nan 0.000 0.446 5 V N 1.420 121.324 119.914 -0.015 0.000 2.681 5 V HA 0.058 4.178 4.120 -0.000 0.000 0.306 5 V C 1.424 177.512 176.094 -0.011 0.000 1.077 5 V CA 2.201 64.498 62.300 -0.005 0.000 1.224 5 V CB -0.050 31.776 31.823 0.005 0.000 0.879 5 V HN 1.161 nan 8.190 nan 0.000 0.494 6 G N 3.674 112.468 108.800 -0.009 0.000 2.284 6 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 6 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 6 G C -0.026 174.863 174.900 -0.018 0.000 1.009 6 G CA 0.032 45.126 45.100 -0.010 0.000 0.625 6 G HN 0.664 nan 8.290 nan 0.000 0.501 7 D N 1.336 121.719 120.400 -0.029 0.000 2.357 7 D HA 0.597 5.237 4.640 -0.000 0.000 0.242 7 D C 0.765 177.042 176.300 -0.038 0.000 1.153 7 D CA 0.793 54.769 54.000 -0.040 0.000 0.918 7 D CB 1.200 41.963 40.800 -0.061 0.000 1.181 7 D HN 0.743 nan 8.370 nan 0.000 0.435 8 A N 1.485 124.281 122.820 -0.040 0.000 2.331 8 A HA 0.356 4.676 4.320 -0.000 0.000 0.283 8 A C 0.132 177.687 177.584 -0.050 0.000 1.142 8 A CA -0.479 51.537 52.037 -0.034 0.000 0.812 8 A CB 0.175 19.161 19.000 -0.023 0.000 1.074 8 A HN 0.497 nan 8.150 nan 0.000 0.497 9 I N 3.657 124.202 120.570 -0.041 0.000 2.692 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 9 I C -1.672 174.438 176.117 -0.012 0.000 1.159 9 I CA -1.154 60.131 61.300 -0.026 0.000 1.423 9 I CB 0.805 38.781 38.000 -0.041 0.000 1.380 9 I HN 0.475 nan 8.210 nan 0.000 0.580 10 P HA 0.152 nan 4.420 nan 0.000 0.271 10 P C -1.028 176.296 177.300 0.040 0.000 1.218 10 P CA -0.469 62.619 63.100 -0.020 0.000 0.780 10 P CB 0.655 32.306 31.700 -0.080 0.000 0.901 11 A N 2.990 125.822 122.820 0.020 0.000 3.074 11 A HA 0.233 4.553 4.320 -0.000 0.000 0.251 11 A C 0.437 178.033 177.584 0.019 0.000 1.695 11 A CA -0.259 51.794 52.037 0.026 0.000 1.343 11 A CB -1.149 17.858 19.000 0.011 0.000 1.078 11 A HN 0.385 nan 8.150 nan 0.000 0.644 12 V N 0.488 120.429 119.914 0.045 0.000 2.775 12 V HA 0.096 4.216 4.120 -0.000 0.000 0.299 12 V C 0.573 176.659 176.094 -0.013 0.000 1.062 12 V CA -0.153 62.165 62.300 0.031 0.000 1.063 12 V CB 1.436 33.316 31.823 0.096 0.000 0.994 12 V HN 0.798 nan 8.190 nan 0.000 0.483 13 E N 2.820 122.981 120.200 -0.065 0.000 2.174 13 E HA 0.549 4.899 4.350 -0.000 0.000 0.282 13 E C -0.574 175.875 176.600 -0.251 0.000 0.992 13 E CA -0.400 55.907 56.400 -0.154 0.000 0.803 13 E CB 1.393 30.986 29.700 -0.179 0.000 1.090 13 E HN 0.577 nan 8.360 nan 0.000 0.396 14 V N 0.734 120.466 119.914 -0.304 0.000 3.145 14 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 14 V C -0.891 174.883 176.094 -0.534 0.000 1.238 14 V CA -0.944 61.151 62.300 -0.342 0.000 1.066 14 V CB 1.154 32.910 31.823 -0.112 0.000 1.144 14 V HN 0.528 nan 8.190 nan 0.000 0.465 15 F N -0.336 119.583 119.950 -0.052 0.000 2.546 15 F HA 0.758 5.285 4.527 -0.000 0.000 0.320 15 F C 0.070 175.825 175.800 -0.075 0.000 1.076 15 F CA -0.442 57.514 58.000 -0.072 0.000 0.928 15 F CB 1.956 40.895 39.000 -0.102 0.000 1.189 15 F HN 0.688 nan 8.300 nan 0.000 0.465 16 E N 0.599 120.869 120.200 0.117 0.000 2.244 16 E HA 0.467 4.817 4.350 -0.000 0.000 0.260 16 E C 0.544 177.158 176.600 0.023 0.000 0.884 16 E CA 0.188 56.612 56.400 0.041 0.000 0.777 16 E CB 1.446 31.146 29.700 -0.001 0.000 1.197 16 E HN 0.824 nan 8.360 nan 0.000 0.416 17 G N 4.405 113.210 108.800 0.008 0.000 2.609 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.235 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.235 17 G C 0.073 174.939 174.900 -0.055 0.000 1.177 17 G CA 0.953 46.055 45.100 0.003 0.000 0.707 17 G HN 0.624 nan 8.290 nan 0.000 0.513 18 E N -0.484 119.651 120.200 -0.108 0.000 2.412 18 E HA 0.564 4.914 4.350 -0.000 0.000 0.279 18 E C -2.715 173.716 176.600 -0.282 0.000 0.984 18 E CA -1.536 54.692 56.400 -0.286 0.000 0.788 18 E CB 1.554 31.199 29.700 -0.093 0.000 1.277 18 E HN 0.039 nan 8.360 nan 0.000 0.455 19 P HA -0.054 nan 4.420 nan 0.000 0.220 19 P C 1.183 178.509 177.300 0.043 0.000 1.148 19 P CA 1.720 64.559 63.100 -0.434 0.000 0.803 19 P CB 0.031 31.422 31.700 -0.516 0.000 0.782 20 G N -1.409 107.400 108.800 0.016 0.000 2.848 20 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.208 20 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.208 20 G C 0.513 175.463 174.900 0.084 0.000 1.152 20 G CA 0.083 45.227 45.100 0.074 0.000 0.789 20 G HN 0.235 nan 8.290 nan 0.000 0.531 21 N N 1.245 120.004 118.700 0.098 0.000 2.546 21 N HA 0.297 5.037 4.740 -0.000 0.000 0.238 21 N C -0.509 175.041 175.510 0.067 0.000 0.984 21 N CA -0.047 53.040 53.050 0.062 0.000 0.935 21 N CB 1.419 39.928 38.487 0.037 0.000 1.122 21 N HN 0.231 nan 8.380 nan 0.000 0.510 22 K N 0.599 120.998 120.400 -0.001 0.000 2.110 22 K HA 0.638 4.958 4.320 -0.000 0.000 0.263 22 K C -0.546 175.993 176.600 -0.103 0.000 0.975 22 K CA -0.752 55.463 56.287 -0.119 0.000 0.895 22 K CB 2.029 34.439 32.500 -0.150 0.000 1.060 22 K HN 0.037 nan 8.250 nan 0.000 0.448 23 V N 2.230 122.059 119.914 -0.141 0.000 2.686 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 23 V C -0.841 175.197 176.094 -0.093 0.000 1.065 23 V CA -1.048 61.196 62.300 -0.094 0.000 0.894 23 V CB 1.950 33.727 31.823 -0.075 0.000 1.004 23 V HN 0.775 nan 8.190 nan 0.000 0.424 24 N N 4.499 123.165 118.700 -0.057 0.000 2.426 24 N HA 0.275 5.014 4.740 -0.000 0.000 0.257 24 N C 0.974 176.494 175.510 0.017 0.000 1.002 24 N CA -0.323 52.708 53.050 -0.032 0.000 0.942 24 N CB 1.696 40.169 38.487 -0.023 0.000 1.112 24 N HN 0.756 nan 8.380 nan 0.000 0.499 25 L N 3.399 124.651 121.223 0.048 0.000 2.021 25 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 25 L C 2.103 179.107 176.870 0.223 0.000 1.074 25 L CA 1.943 56.870 54.840 0.146 0.000 0.760 25 L CB -0.318 41.820 42.059 0.132 0.000 0.889 25 L HN 0.690 nan 8.230 nan 0.000 0.433 26 A N -0.567 122.333 122.820 0.133 0.000 1.930 26 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 26 A C 1.997 179.653 177.584 0.119 0.000 1.175 26 A CA 1.606 53.721 52.037 0.129 0.000 0.627 26 A CB -0.410 18.631 19.000 0.069 0.000 0.815 26 A HN 0.543 nan 8.150 nan 0.000 0.443 27 E N -0.664 119.577 120.200 0.068 0.000 2.106 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 27 E C 1.889 178.499 176.600 0.016 0.000 0.984 27 E CA 1.063 57.482 56.400 0.033 0.000 0.806 27 E CB -0.257 29.445 29.700 0.005 0.000 0.750 27 E HN 0.511 nan 8.360 nan 0.000 0.458 28 L N -0.009 121.224 121.223 0.015 0.000 2.046 28 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 28 L C 1.612 178.344 176.870 -0.231 0.000 1.077 28 L CA 1.723 56.491 54.840 -0.120 0.000 0.747 28 L CB -0.207 41.763 42.059 -0.148 0.000 0.896 28 L HN 0.010 nan 8.230 nan 0.000 0.432 29 F N -0.444 119.496 119.950 -0.016 0.000 2.765 29 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 29 F C 1.268 177.068 175.800 -0.001 0.000 1.111 29 F CA -0.113 57.883 58.000 -0.007 0.000 1.359 29 F CB -0.245 38.757 39.000 0.003 0.000 1.097 29 F HN -0.075 nan 8.300 nan 0.000 0.577 30 K N 0.550 121.019 120.400 0.115 0.000 2.448 30 K HA 0.205 4.525 4.320 -0.000 0.000 0.278 30 K C 1.247 177.874 176.600 0.045 0.000 1.009 30 K CA 0.871 57.203 56.287 0.075 0.000 0.995 30 K CB 0.242 32.769 32.500 0.044 0.000 0.917 30 K HN 0.365 nan 8.250 nan 0.000 0.481 31 G N 3.032 111.860 108.800 0.047 0.000 2.203 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 31 G C -0.388 174.529 174.900 0.030 0.000 1.012 31 G CA 0.802 45.921 45.100 0.031 0.000 0.749 31 G HN 0.604 nan 8.290 nan 0.000 0.512 32 K N -0.808 119.622 120.400 0.050 0.000 2.395 32 K HA 0.518 4.838 4.320 -0.000 0.000 0.247 32 K C -0.184 176.467 176.600 0.085 0.000 0.973 32 K CA -1.001 55.313 56.287 0.044 0.000 0.828 32 K CB 1.900 34.400 32.500 0.001 0.000 1.272 32 K HN 0.075 nan 8.250 nan 0.000 0.439 33 K N 0.909 121.350 120.400 0.069 0.000 2.285 33 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 33 K C -0.592 176.079 176.600 0.117 0.000 1.072 33 K CA -0.270 56.070 56.287 0.090 0.000 0.913 33 K CB 0.812 33.349 32.500 0.062 0.000 1.067 33 K HN 0.766 nan 8.250 nan 0.000 0.479 34 G N 1.576 110.501 108.800 0.210 0.000 2.658 34 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 34 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 34 G C -1.549 173.527 174.900 0.294 0.000 1.320 34 G CA -0.600 44.676 45.100 0.294 0.000 0.933 34 G HN 0.423 nan 8.290 nan 0.000 0.476 35 V N 0.587 120.676 119.914 0.293 0.000 2.487 35 V HA 0.594 4.713 4.120 -0.000 0.000 0.298 35 V C -0.767 175.447 176.094 0.200 0.000 1.028 35 V CA -0.649 61.769 62.300 0.196 0.000 0.860 35 V CB 1.383 33.281 31.823 0.125 0.000 0.991 35 V HN 0.718 nan 8.190 nan 0.000 0.427 36 L N 6.813 128.090 121.223 0.089 0.000 2.365 36 L HA 0.884 5.224 4.340 -0.000 0.000 0.273 36 L C -0.995 175.811 176.870 -0.108 0.000 1.000 36 L CA -0.167 54.654 54.840 -0.031 0.000 0.819 36 L CB 1.632 43.589 42.059 -0.170 0.000 1.284 36 L HN 0.613 nan 8.230 nan 0.000 0.418 37 F N 2.011 121.633 119.950 -0.547 0.000 2.599 37 F HA 0.988 5.515 4.527 -0.000 0.000 0.311 37 F C -0.200 175.030 175.800 -0.950 0.000 1.076 37 F CA -0.743 56.756 58.000 -0.835 0.000 0.937 37 F CB 1.562 40.099 39.000 -0.771 0.000 1.282 37 F HN 0.639 nan 8.300 nan 0.000 0.460 38 G N 0.917 109.000 108.800 -1.196 0.000 2.524 38 G HA2 0.661 4.621 3.960 -0.000 0.000 0.310 38 G HA3 0.661 4.621 3.960 -0.000 0.000 0.310 38 G C -1.699 173.102 174.900 -0.165 0.000 1.279 38 G CA -0.886 43.797 45.100 -0.695 0.000 0.974 38 G HN 1.384 nan 8.290 nan 0.000 0.484 39 V N 0.128 120.015 119.914 -0.044 0.000 2.823 39 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 39 V C -2.204 173.885 176.094 -0.010 0.000 1.072 39 V CA -2.301 60.051 62.300 0.086 0.000 0.937 39 V CB 2.313 34.221 31.823 0.143 0.000 1.013 39 V HN 0.432 nan 8.190 nan 0.000 0.430 40 P HA 0.143 nan 4.420 nan 0.000 0.216 40 P C 0.634 177.701 177.300 -0.389 0.000 1.150 40 P CA 1.931 64.931 63.100 -0.167 0.000 0.837 40 P CB 0.095 31.744 31.700 -0.084 0.000 0.786 41 G N -2.256 106.341 108.800 -0.338 0.000 2.716 41 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 41 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 41 G C -1.342 173.167 174.900 -0.651 0.000 1.450 41 G CA -0.145 44.684 45.100 -0.452 0.000 0.968 41 G HN 0.146 nan 8.290 nan 0.000 0.566 42 A N 0.896 123.176 122.820 -0.900 0.000 2.531 42 A HA 0.575 4.895 4.320 -0.000 0.000 0.236 42 A C 0.850 177.809 177.584 -1.041 0.000 1.062 42 A CA 0.864 51.808 52.037 -1.821 0.000 0.760 42 A CB -0.490 17.890 19.000 -1.033 0.000 0.995 42 A HN 1.740 nan 8.150 nan 0.000 0.501 43 F N -0.821 118.418 119.950 -1.184 0.000 2.825 43 F HA -0.253 4.274 4.527 -0.000 0.000 0.358 43 F C 1.389 177.172 175.800 -0.029 0.000 0.639 43 F CA 1.410 59.277 58.000 -0.222 0.000 1.153 43 F CB -2.495 36.446 39.000 -0.099 0.000 1.610 43 F HN 0.904 nan 8.300 nan 0.000 0.305 44 T N -2.529 112.040 114.554 0.025 0.000 2.874 44 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 44 T C -1.288 173.525 174.700 0.188 0.000 0.994 44 T CA -1.246 60.938 62.100 0.141 0.000 1.015 44 T CB 2.104 71.059 68.868 0.146 0.000 1.028 44 T HN -0.216 nan 8.240 nan 0.000 0.523 45 P HA 0.039 nan 4.420 nan 0.000 0.213 45 P C 1.883 179.282 177.300 0.165 0.000 1.170 45 P CA 1.316 64.518 63.100 0.170 0.000 0.893 45 P CB -0.487 31.291 31.700 0.130 0.000 0.784 46 G N -0.561 108.326 108.800 0.145 0.000 2.418 46 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 46 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 46 G C 1.546 176.558 174.900 0.186 0.000 1.158 46 G CA 1.087 46.266 45.100 0.131 0.000 0.771 46 G HN 0.247 nan 8.290 nan 0.000 0.545 47 C N 1.013 120.457 119.300 0.240 0.000 2.422 47 C HA 0.030 4.490 4.460 -0.000 0.000 0.279 47 C C 3.380 178.627 174.990 0.428 0.000 1.305 47 C CA 1.401 60.640 59.018 0.368 0.000 1.757 47 C CB -0.780 27.150 27.740 0.317 0.000 1.962 47 C HN 0.578 nan 8.230 nan 0.000 0.499 48 S N 0.053 115.979 115.700 0.375 0.000 2.475 48 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 48 S C 1.679 176.344 174.600 0.108 0.000 1.042 48 S CA 0.286 58.689 58.200 0.337 0.000 0.935 48 S CB -0.225 63.384 63.200 0.682 0.000 0.801 48 S HN 0.607 nan 8.310 nan 0.000 0.509 49 K N 0.475 120.966 120.400 0.152 0.000 2.262 49 K HA 0.182 4.502 4.320 -0.000 0.000 0.200 49 K C 1.273 177.897 176.600 0.041 0.000 1.049 49 K CA 1.281 57.632 56.287 0.106 0.000 0.979 49 K CB -0.035 32.532 32.500 0.112 0.000 0.773 49 K HN 0.415 nan 8.250 nan 0.000 0.474 50 T N -0.897 113.684 114.554 0.046 0.000 3.182 50 T HA 0.020 4.370 4.350 -0.000 0.000 0.244 50 T C 1.608 176.327 174.700 0.032 0.000 0.981 50 T CA 0.045 62.155 62.100 0.015 0.000 1.182 50 T CB -0.141 68.736 68.868 0.014 0.000 1.043 50 T HN 0.275 nan 8.240 nan 0.000 0.424 51 H N 0.589 119.643 119.070 -0.026 0.000 2.256 51 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 51 H C 2.328 177.625 175.328 -0.051 0.000 1.071 51 H CA 1.375 57.405 56.048 -0.029 0.000 1.280 51 H CB -0.073 29.752 29.762 0.104 0.000 1.370 51 H HN 0.056 nan 8.280 nan 0.000 0.490 52 L N 1.320 122.568 121.223 0.042 0.000 1.994 52 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 52 L C -1.025 175.755 176.870 -0.151 0.000 1.071 52 L CA 1.579 56.366 54.840 -0.089 0.000 0.745 52 L CB -1.185 40.589 42.059 -0.476 0.000 0.892 52 L HN 0.219 nan 8.230 nan 0.000 0.431 53 P HA -0.105 nan 4.420 nan 0.000 0.218 53 P C 1.691 178.916 177.300 -0.124 0.000 1.148 53 P CA 1.836 64.840 63.100 -0.160 0.000 0.822 53 P CB -0.511 31.109 31.700 -0.133 0.000 0.784 54 G N -1.001 107.700 108.800 -0.165 0.000 2.446 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G C 1.230 175.910 174.900 -0.368 0.000 1.168 54 G CA 0.462 45.397 45.100 -0.274 0.000 0.771 54 G HN 0.163 nan 8.290 nan 0.000 0.551 55 F N 0.306 120.106 119.950 -0.249 0.000 2.259 55 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 55 F C 2.797 178.531 175.800 -0.110 0.000 1.088 55 F CA 0.419 58.285 58.000 -0.223 0.000 1.358 55 F CB -0.377 38.401 39.000 -0.369 0.000 1.040 55 F HN -0.030 nan 8.300 nan 0.000 0.505 56 V N -0.167 119.783 119.914 0.060 0.000 2.343 56 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 56 V C 2.101 178.192 176.094 -0.005 0.000 1.051 56 V CA 1.929 64.242 62.300 0.022 0.000 1.036 56 V CB -0.472 31.339 31.823 -0.019 0.000 0.654 56 V HN 0.313 nan 8.190 nan 0.000 0.451 57 E N -0.595 119.580 120.200 -0.041 0.000 2.208 57 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 57 E C 1.895 178.466 176.600 -0.048 0.000 0.988 57 E CA 0.545 56.917 56.400 -0.046 0.000 0.828 57 E CB 0.014 29.675 29.700 -0.065 0.000 0.763 57 E HN 0.490 nan 8.360 nan 0.000 0.478 58 Q N -0.552 119.210 119.800 -0.063 0.000 2.320 58 Q HA 0.166 4.506 4.340 -0.000 0.000 0.201 58 Q C 1.543 177.543 176.000 -0.001 0.000 0.910 58 Q CA 0.148 55.916 55.803 -0.059 0.000 0.946 58 Q CB 0.590 29.247 28.738 -0.136 0.000 1.062 58 Q HN 0.202 nan 8.270 nan 0.000 0.503 59 A N 0.752 123.583 122.820 0.018 0.000 1.908 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 59 A C 2.087 179.684 177.584 0.021 0.000 1.181 59 A CA 1.846 53.905 52.037 0.036 0.000 0.627 59 A CB -0.184 18.833 19.000 0.030 0.000 0.818 59 A HN 0.273 nan 8.150 nan 0.000 0.445 60 E N -0.184 120.021 120.200 0.007 0.000 2.106 60 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 60 E C 2.024 178.627 176.600 0.006 0.000 0.984 60 E CA 1.282 57.684 56.400 0.004 0.000 0.806 60 E CB -0.370 29.329 29.700 -0.002 0.000 0.750 60 E HN 0.497 nan 8.360 nan 0.000 0.458 61 A N 0.047 122.868 122.820 0.002 0.000 1.930 61 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 61 A C 2.164 179.757 177.584 0.014 0.000 1.175 61 A CA 1.027 53.065 52.037 0.001 0.000 0.627 61 A CB -0.559 18.433 19.000 -0.014 0.000 0.815 61 A HN 0.296 nan 8.150 nan 0.000 0.443 62 L N -0.475 120.765 121.223 0.029 0.000 2.056 62 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 62 L C 2.593 179.487 176.870 0.041 0.000 1.078 62 L CA 1.862 56.733 54.840 0.052 0.000 0.749 62 L CB -0.397 41.718 42.059 0.093 0.000 0.901 62 L HN 0.414 nan 8.230 nan 0.000 0.433 63 K N 0.531 120.950 120.400 0.031 0.000 2.063 63 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 63 K C 2.088 178.699 176.600 0.017 0.000 1.048 63 K CA 1.522 57.822 56.287 0.021 0.000 0.928 63 K CB -0.141 32.367 32.500 0.013 0.000 0.713 63 K HN 0.294 nan 8.250 nan 0.000 0.442 64 A N 1.230 124.058 122.820 0.014 0.000 2.024 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 64 A C 1.520 179.112 177.584 0.014 0.000 1.164 64 A CA 1.353 53.397 52.037 0.011 0.000 0.643 64 A CB -0.163 18.841 19.000 0.007 0.000 0.806 64 A HN 0.185 nan 8.150 nan 0.000 0.451 65 K N -1.118 119.295 120.400 0.021 0.000 2.476 65 K HA 0.203 4.523 4.320 -0.000 0.000 0.196 65 K C 1.062 177.679 176.600 0.028 0.000 1.025 65 K CA 0.674 56.976 56.287 0.025 0.000 1.138 65 K CB -0.193 32.326 32.500 0.031 0.000 0.860 65 K HN 0.773 nan 8.250 nan 0.000 0.515 66 G N 0.635 109.450 108.800 0.025 0.000 2.175 66 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 66 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 66 G C 0.129 175.047 174.900 0.031 0.000 0.982 66 G CA 0.006 45.121 45.100 0.025 0.000 0.641 66 G HN 0.120 nan 8.290 nan 0.000 0.527 67 V N 0.925 120.862 119.914 0.038 0.000 2.521 67 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 67 V C 1.278 177.386 176.094 0.023 0.000 1.034 67 V CA 1.013 63.340 62.300 0.046 0.000 1.045 67 V CB 1.432 33.294 31.823 0.065 0.000 0.974 67 V HN 0.489 nan 8.190 nan 0.000 0.480 68 Q N 3.218 123.023 119.800 0.009 0.000 2.281 68 Q HA 0.352 4.692 4.340 -0.000 0.000 0.215 68 Q C -0.127 175.833 176.000 -0.066 0.000 0.867 68 Q CA 0.186 55.975 55.803 -0.023 0.000 0.940 68 Q CB 1.684 30.407 28.738 -0.026 0.000 1.111 68 Q HN 0.586 nan 8.270 nan 0.000 0.513 69 V N 0.045 119.910 119.914 -0.081 0.000 2.852 69 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 69 V C -1.858 174.174 176.094 -0.103 0.000 1.205 69 V CA -0.747 61.450 62.300 -0.171 0.000 0.940 69 V CB 2.176 33.763 31.823 -0.393 0.000 1.047 69 V HN -0.203 nan 8.190 nan 0.000 0.429 70 V N 5.736 125.599 119.914 -0.085 0.000 2.531 70 V HA 0.996 5.116 4.120 -0.000 0.000 0.301 70 V C 0.190 176.223 176.094 -0.101 0.000 1.034 70 V CA 0.139 62.421 62.300 -0.031 0.000 0.865 70 V CB 1.412 33.251 31.823 0.027 0.000 0.995 70 V HN 1.359 nan 8.190 nan 0.000 0.424 71 A N 3.049 125.795 122.820 -0.122 0.000 2.515 71 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 71 A C -0.962 176.254 177.584 -0.613 0.000 1.059 71 A CA -0.515 51.374 52.037 -0.246 0.000 0.698 71 A CB 1.896 20.840 19.000 -0.092 0.000 1.289 71 A HN 1.072 nan 8.150 nan 0.000 0.404 72 C N 3.182 122.019 119.300 -0.771 0.000 2.369 72 C HA 0.782 5.242 4.460 -0.000 0.000 0.322 72 C C -1.171 173.469 174.990 -0.584 0.000 1.258 72 C CA -0.586 57.715 59.018 -1.195 0.000 1.487 72 C CB 0.066 27.067 27.740 -1.233 0.000 2.165 72 C HN 0.878 nan 8.230 nan 0.000 0.483 73 L N 5.763 126.664 121.223 -0.537 0.000 2.317 73 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 73 L C 0.178 176.924 176.870 -0.206 0.000 1.024 73 L CA 0.733 55.384 54.840 -0.314 0.000 0.810 73 L CB 1.930 43.772 42.059 -0.362 0.000 1.240 73 L HN 0.986 nan 8.230 nan 0.000 0.427 74 S N 2.213 117.842 115.700 -0.118 0.000 2.556 74 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 74 S C -0.981 173.582 174.600 -0.062 0.000 1.135 74 S CA -0.862 57.280 58.200 -0.098 0.000 0.858 74 S CB 1.507 64.616 63.200 -0.151 0.000 1.114 74 S HN 0.194 nan 8.310 nan 0.000 0.468 75 V N 2.810 122.682 119.914 -0.069 0.000 2.276 75 V HA 0.421 4.541 4.120 -0.000 0.000 0.249 75 V C -0.296 175.757 176.094 -0.070 0.000 1.160 75 V CA 0.004 62.279 62.300 -0.040 0.000 1.042 75 V CB -1.358 30.446 31.823 -0.031 0.000 1.224 75 V HN 0.860 nan 8.190 nan 0.000 0.496 76 N N 1.685 120.362 118.700 -0.040 0.000 2.825 76 N HA 0.431 5.171 4.740 -0.000 0.000 0.253 76 N C -1.248 174.255 175.510 -0.011 0.000 1.426 76 N CA -0.961 52.069 53.050 -0.034 0.000 0.851 76 N CB 1.791 40.244 38.487 -0.056 0.000 1.470 76 N HN 0.638 nan 8.380 nan 0.000 0.517 77 D N -0.418 119.974 120.400 -0.013 0.000 2.358 77 D HA 0.415 5.055 4.640 -0.000 0.000 0.244 77 D C 0.665 176.909 176.300 -0.093 0.000 1.163 77 D CA -0.703 53.250 54.000 -0.079 0.000 0.945 77 D CB 0.739 41.513 40.800 -0.043 0.000 1.152 77 D HN 0.518 nan 8.370 nan 0.000 0.451 78 A N 0.239 122.892 122.820 -0.278 0.000 2.015 78 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 78 A C 1.727 179.189 177.584 -0.203 0.000 1.163 78 A CA 0.745 52.628 52.037 -0.258 0.000 0.646 78 A CB -0.967 17.806 19.000 -0.378 0.000 0.806 78 A HN 0.574 nan 8.150 nan 0.000 0.448 79 F N -0.172 119.769 119.950 -0.014 0.000 2.102 79 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 79 F C 2.454 178.307 175.800 0.088 0.000 1.105 79 F CA 1.433 59.448 58.000 0.025 0.000 1.239 79 F CB -0.994 38.006 39.000 0.001 0.000 0.991 79 F HN 0.024 nan 8.300 nan 0.000 0.474 80 V N 0.165 120.252 119.914 0.288 0.000 2.295 80 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 80 V C 2.586 178.867 176.094 0.312 0.000 1.049 80 V CA 2.394 64.877 62.300 0.305 0.000 1.024 80 V CB -1.445 30.512 31.823 0.222 0.000 0.648 80 V HN 0.564 nan 8.190 nan 0.000 0.447 81 T N -1.125 113.542 114.554 0.187 0.000 2.759 81 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 81 T C 1.940 176.774 174.700 0.222 0.000 1.042 81 T CA 1.670 63.896 62.100 0.210 0.000 1.140 81 T CB -0.892 68.051 68.868 0.124 0.000 0.864 81 T HN 0.491 nan 8.240 nan 0.000 0.455 82 G N 1.157 110.058 108.800 0.167 0.000 2.402 82 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 82 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 82 G C 1.702 176.703 174.900 0.169 0.000 1.162 82 G CA 0.419 45.597 45.100 0.131 0.000 0.777 82 G HN 0.437 nan 8.290 nan 0.000 0.539 83 E N -0.244 120.110 120.200 0.258 0.000 2.106 83 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 83 E C 2.013 178.818 176.600 0.342 0.000 0.984 83 E CA 0.522 57.108 56.400 0.310 0.000 0.806 83 E CB -0.275 29.660 29.700 0.390 0.000 0.750 83 E HN 0.617 nan 8.360 nan 0.000 0.458 84 W N 1.793 123.115 121.300 0.037 0.000 2.381 84 W HA -0.037 4.623 4.660 -0.000 0.000 0.301 84 W C 2.259 178.709 176.519 -0.116 0.000 1.205 84 W CA 1.968 59.088 57.345 -0.376 0.000 1.285 84 W CB -0.771 28.355 29.460 -0.557 0.000 1.133 84 W HN 0.058 nan 8.180 nan 0.000 0.521 85 G N 0.246 109.021 108.800 -0.042 0.000 2.421 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G C 1.679 176.522 174.900 -0.094 0.000 1.171 85 G CA 1.048 46.062 45.100 -0.143 0.000 0.775 85 G HN 0.243 nan 8.290 nan 0.000 0.543 86 R N 0.419 120.906 120.500 -0.021 0.000 2.091 86 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 86 R C 2.993 179.267 176.300 -0.043 0.000 1.136 86 R CA 1.266 57.361 56.100 -0.008 0.000 0.959 86 R CB -0.391 29.934 30.300 0.041 0.000 0.856 86 R HN 0.353 nan 8.270 nan 0.000 0.437 87 A N 0.265 123.044 122.820 -0.069 0.000 2.024 87 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 87 A C 1.059 178.420 177.584 -0.372 0.000 1.164 87 A CA 1.274 53.205 52.037 -0.177 0.000 0.643 87 A CB -0.290 18.619 19.000 -0.152 0.000 0.806 87 A HN 0.351 nan 8.150 nan 0.000 0.451 88 H N -0.836 118.128 119.070 -0.177 0.000 2.486 88 H HA 0.189 4.745 4.556 -0.000 0.000 0.284 88 H C -0.394 174.851 175.328 -0.138 0.000 1.103 88 H CA 0.083 56.016 56.048 -0.191 0.000 1.089 88 H CB -0.028 29.526 29.762 -0.345 0.000 1.603 88 H HN 0.530 nan 8.280 nan 0.000 0.557 89 K N 0.428 120.810 120.400 -0.030 0.000 3.311 89 K HA -0.209 4.111 4.320 -0.000 0.000 0.270 89 K C 0.956 177.539 176.600 -0.027 0.000 0.927 89 K CA 0.386 56.659 56.287 -0.024 0.000 0.706 89 K CB -1.145 31.347 32.500 -0.013 0.000 1.418 89 K HN 0.393 nan 8.250 nan 0.000 0.459 90 A N 0.693 123.485 122.820 -0.047 0.000 2.123 90 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 90 A C 0.839 178.398 177.584 -0.042 0.000 1.152 90 A CA 0.251 52.254 52.037 -0.056 0.000 0.728 90 A CB 0.010 18.948 19.000 -0.104 0.000 0.814 90 A HN 0.566 nan 8.150 nan 0.000 0.464 91 E N -0.002 120.177 120.200 -0.034 0.000 2.652 91 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 91 E C 1.165 177.750 176.600 -0.025 0.000 0.952 91 E CA 0.659 57.042 56.400 -0.028 0.000 0.947 91 E CB -0.136 29.553 29.700 -0.019 0.000 0.912 91 E HN 0.729 nan 8.360 nan 0.000 0.489 92 G N 4.090 112.873 108.800 -0.029 0.000 2.168 92 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.257 92 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.257 92 G C 0.608 175.495 174.900 -0.023 0.000 0.997 92 G CA 0.905 45.989 45.100 -0.027 0.000 0.708 92 G HN 0.653 nan 8.290 nan 0.000 0.520 93 K N -2.022 118.365 120.400 -0.022 0.000 2.585 93 K HA 0.454 4.774 4.320 -0.000 0.000 0.198 93 K C 0.157 176.758 176.600 0.001 0.000 1.403 93 K CA 0.716 57.000 56.287 -0.005 0.000 1.021 93 K CB 1.379 33.878 32.500 -0.000 0.000 1.558 93 K HN 0.237 nan 8.250 nan 0.000 0.524 94 V N 3.068 122.970 119.914 -0.021 0.000 2.623 94 V HA 0.361 4.480 4.120 -0.000 0.000 0.304 94 V C -1.014 175.024 176.094 -0.092 0.000 1.054 94 V CA -1.088 61.189 62.300 -0.038 0.000 0.882 94 V CB 1.799 33.620 31.823 -0.003 0.000 1.002 94 V HN 0.160 nan 8.190 nan 0.000 0.424 95 R N 4.285 124.711 120.500 -0.124 0.000 2.298 95 R HA 0.428 4.768 4.340 -0.000 0.000 0.310 95 R C -0.957 175.246 176.300 -0.161 0.000 1.068 95 R CA -0.564 55.458 56.100 -0.130 0.000 0.957 95 R CB 0.927 31.143 30.300 -0.140 0.000 1.003 95 R HN 0.398 nan 8.270 nan 0.000 0.454 96 L N 5.691 126.846 121.223 -0.114 0.000 2.257 96 L HA 0.404 4.744 4.340 -0.000 0.000 0.290 96 L C 0.042 176.878 176.870 -0.057 0.000 1.044 96 L CA -0.206 54.580 54.840 -0.090 0.000 0.810 96 L CB 0.651 42.697 42.059 -0.022 0.000 1.193 96 L HN 0.401 nan 8.230 nan 0.000 0.425 97 L N 3.356 124.529 121.223 -0.084 0.000 2.333 97 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 97 L C 0.267 177.126 176.870 -0.019 0.000 1.004 97 L CA -0.572 54.236 54.840 -0.053 0.000 0.820 97 L CB 1.961 43.963 42.059 -0.094 0.000 1.247 97 L HN 0.613 nan 8.230 nan 0.000 0.416 98 A N 1.605 124.458 122.820 0.056 0.000 2.274 98 A HA 0.490 4.810 4.320 -0.000 0.000 0.309 98 A C -0.661 177.018 177.584 0.158 0.000 1.226 98 A CA -0.310 51.785 52.037 0.096 0.000 0.853 98 A CB 0.700 19.766 19.000 0.110 0.000 1.146 98 A HN 0.691 nan 8.150 nan 0.000 0.518 99 D N 3.405 123.866 120.400 0.101 0.000 2.441 99 D HA 0.312 4.952 4.640 -0.000 0.000 0.287 99 D C -1.790 174.576 176.300 0.111 0.000 1.198 99 D CA -1.606 52.462 54.000 0.114 0.000 0.894 99 D CB 1.152 41.995 40.800 0.071 0.000 1.070 99 D HN 0.229 nan 8.370 nan 0.000 0.499 100 P HA -0.053 nan 4.420 nan 0.000 0.229 100 P C 0.963 178.308 177.300 0.074 0.000 1.160 100 P CA 0.761 63.909 63.100 0.079 0.000 0.777 100 P CB 0.099 31.829 31.700 0.051 0.000 0.814 101 T N -5.357 109.254 114.554 0.095 0.000 3.086 101 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 101 T C 1.416 176.154 174.700 0.064 0.000 1.074 101 T CA 0.421 62.565 62.100 0.073 0.000 0.988 101 T CB -0.974 67.939 68.868 0.075 0.000 0.988 101 T HN 0.187 nan 8.240 nan 0.000 0.530 102 G N 1.072 109.916 108.800 0.073 0.000 2.221 102 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.265 102 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.265 102 G C 0.986 175.938 174.900 0.086 0.000 1.041 102 G CA 0.102 45.250 45.100 0.081 0.000 0.807 102 G HN 0.990 nan 8.290 nan 0.000 0.502 103 A N -0.580 122.294 122.820 0.091 0.000 1.930 103 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 103 A C 1.926 179.556 177.584 0.076 0.000 1.175 103 A CA 2.010 54.086 52.037 0.065 0.000 0.627 103 A CB -0.322 18.710 19.000 0.053 0.000 0.815 103 A HN 1.286 nan 8.150 nan 0.000 0.443 104 F N 1.101 121.044 119.950 -0.011 0.000 2.102 104 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 104 F C 2.282 178.059 175.800 -0.039 0.000 1.105 104 F CA 1.723 59.709 58.000 -0.023 0.000 1.239 104 F CB -0.655 38.343 39.000 -0.002 0.000 0.991 104 F HN 0.196 nan 8.300 nan 0.000 0.474 105 G N 0.055 108.963 108.800 0.180 0.000 2.422 105 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 105 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 105 G C 1.668 176.526 174.900 -0.070 0.000 1.146 105 G CA 0.828 45.957 45.100 0.048 0.000 0.769 105 G HN 0.354 nan 8.290 nan 0.000 0.547 106 K N -0.026 120.348 120.400 -0.042 0.000 2.148 106 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 106 K C 2.286 178.821 176.600 -0.108 0.000 1.050 106 K CA 1.204 57.458 56.287 -0.055 0.000 0.942 106 K CB -0.008 32.477 32.500 -0.026 0.000 0.724 106 K HN 0.364 nan 8.250 nan 0.000 0.446 107 E N 0.106 120.207 120.200 -0.166 0.000 2.216 107 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 107 E C 1.199 177.642 176.600 -0.261 0.000 0.988 107 E CA 1.351 57.632 56.400 -0.198 0.000 0.834 107 E CB 0.320 29.889 29.700 -0.219 0.000 0.772 107 E HN 0.332 nan 8.360 nan 0.000 0.479 108 T N -2.856 111.480 114.554 -0.363 0.000 3.054 108 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 108 T C 0.368 174.919 174.700 -0.248 0.000 1.035 108 T CA 0.314 62.186 62.100 -0.379 0.000 0.941 108 T CB 0.154 68.627 68.868 -0.658 0.000 1.026 108 T HN 0.104 nan 8.240 nan 0.000 0.533 109 D N 0.271 120.565 120.400 -0.178 0.000 2.837 109 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 109 D C 0.358 176.599 176.300 -0.097 0.000 1.152 109 D CA 0.441 54.375 54.000 -0.110 0.000 0.736 109 D CB -1.727 39.020 40.800 -0.088 0.000 1.084 109 D HN 0.564 nan 8.370 nan 0.000 0.429 110 L N -0.399 120.754 121.223 -0.116 0.000 2.667 110 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 110 L C 0.984 177.873 176.870 0.031 0.000 1.138 110 L CA -0.297 54.500 54.840 -0.072 0.000 0.921 110 L CB 0.084 42.042 42.059 -0.170 0.000 1.180 110 L HN 0.116 nan 8.230 nan 0.000 0.487 111 L N 0.737 121.976 121.223 0.026 0.000 2.397 111 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 111 L C 0.295 177.195 176.870 0.051 0.000 1.148 111 L CA -0.348 54.524 54.840 0.053 0.000 0.825 111 L CB 0.958 43.040 42.059 0.039 0.000 1.117 111 L HN 0.050 nan 8.230 nan 0.000 0.456 112 L N 1.475 122.740 121.223 0.069 0.000 2.468 112 L HA 0.023 4.363 4.340 -0.000 0.000 0.253 112 L C 0.528 177.435 176.870 0.060 0.000 1.237 112 L CA -0.282 54.602 54.840 0.073 0.000 0.823 112 L CB 0.203 42.322 42.059 0.098 0.000 1.124 112 L HN 0.692 nan 8.230 nan 0.000 0.504 113 D N -0.798 119.636 120.400 0.058 0.000 2.430 113 D HA -0.028 4.612 4.640 -0.000 0.000 0.285 113 D C 0.389 176.723 176.300 0.056 0.000 1.210 113 D CA -0.213 53.815 54.000 0.047 0.000 1.080 113 D CB -0.018 40.803 40.800 0.036 0.000 1.134 113 D HN 0.619 nan 8.370 nan 0.000 0.562 114 D N -1.263 119.165 120.400 0.046 0.000 2.340 114 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 114 D C 1.192 177.521 176.300 0.049 0.000 1.039 114 D CA -0.003 54.025 54.000 0.048 0.000 0.866 114 D CB -0.066 40.754 40.800 0.034 0.000 0.913 114 D HN 0.156 nan 8.370 nan 0.000 0.523 115 S N 0.682 116.411 115.700 0.050 0.000 2.365 115 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 115 S C 1.778 176.398 174.600 0.033 0.000 1.039 115 S CA 0.797 59.020 58.200 0.039 0.000 1.033 115 S CB -0.145 63.081 63.200 0.043 0.000 0.887 115 S HN 0.373 nan 8.310 nan 0.000 0.447 116 L N 1.339 122.602 121.223 0.066 0.000 2.685 116 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 116 L C 1.405 178.310 176.870 0.058 0.000 1.173 116 L CA -0.142 54.723 54.840 0.042 0.000 0.961 116 L CB -0.093 42.052 42.059 0.143 0.000 1.217 116 L HN 0.129 nan 8.230 nan 0.000 0.478 117 V N -0.088 119.868 119.914 0.071 0.000 2.490 117 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 117 V C 2.607 178.719 176.094 0.029 0.000 1.061 117 V CA 2.141 64.488 62.300 0.078 0.000 1.064 117 V CB -0.348 31.512 31.823 0.062 0.000 0.670 117 V HN 0.710 nan 8.190 nan 0.000 0.461 118 S N 1.161 116.853 115.700 -0.012 0.000 2.419 118 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 118 S C 1.877 176.434 174.600 -0.072 0.000 1.016 118 S CA 1.801 59.982 58.200 -0.032 0.000 0.974 118 S CB -0.634 62.544 63.200 -0.036 0.000 0.786 118 S HN 0.791 nan 8.310 nan 0.000 0.492 119 I N -4.605 115.871 120.570 -0.156 0.000 3.265 119 I HA 0.399 4.569 4.170 -0.000 0.000 0.282 119 I C 1.484 177.451 176.117 -0.251 0.000 1.207 119 I CA 0.280 61.414 61.300 -0.277 0.000 1.449 119 I CB -0.111 37.609 38.000 -0.467 0.000 1.121 119 I HN 0.052 nan 8.210 nan 0.000 0.442 120 F N 1.905 121.861 119.950 0.010 0.000 2.678 120 F HA 0.496 5.023 4.527 0.000 0.000 0.291 120 F C 2.071 177.876 175.800 0.009 0.000 1.123 120 F CA 0.269 58.274 58.000 0.008 0.000 1.395 120 F CB 0.231 39.238 39.000 0.011 0.000 1.121 120 F HN 0.279 nan 8.300 nan 0.000 0.592 121 G N 0.662 109.569 108.800 0.179 0.000 2.213 121 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 121 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 121 G C 0.008 174.968 174.900 0.100 0.000 0.991 121 G CA 0.326 45.490 45.100 0.108 0.000 0.629 121 G HN 0.559 nan 8.290 nan 0.000 0.517 122 N N -1.660 117.120 118.700 0.135 0.000 3.339 122 N HA 0.457 5.197 4.740 -0.000 0.000 0.275 122 N C -0.866 174.714 175.510 0.116 0.000 1.514 122 N CA -1.066 52.043 53.050 0.098 0.000 0.879 122 N CB 0.253 38.781 38.487 0.069 0.000 1.557 122 N HN 0.225 nan 8.380 nan 0.000 0.524 123 R N 0.341 120.889 120.500 0.080 0.000 2.210 123 R HA 0.419 4.759 4.340 -0.000 0.000 0.338 123 R C -0.100 176.228 176.300 0.047 0.000 1.062 123 R CA -0.728 55.418 56.100 0.078 0.000 0.902 123 R CB 0.578 30.914 30.300 0.060 0.000 1.050 123 R HN 0.307 nan 8.270 nan 0.000 0.461 124 R N 2.015 122.530 120.500 0.024 0.000 2.541 124 R HA 0.318 4.658 4.340 -0.000 0.000 0.263 124 R C 0.406 176.715 176.300 0.014 0.000 1.112 124 R CA -0.882 55.182 56.100 -0.059 0.000 1.170 124 R CB 0.409 30.550 30.300 -0.265 0.000 1.167 124 R HN 0.434 nan 8.270 nan 0.000 0.582 125 L N 1.839 123.081 121.223 0.031 0.000 2.426 125 L HA 0.146 4.486 4.340 -0.000 0.000 0.271 125 L C 0.824 177.782 176.870 0.148 0.000 1.169 125 L CA 0.089 55.007 54.840 0.130 0.000 0.836 125 L CB 0.275 42.458 42.059 0.205 0.000 1.112 125 L HN 0.237 nan 8.230 nan 0.000 0.465 126 K N 2.397 122.911 120.400 0.189 0.000 2.414 126 K HA 0.064 4.384 4.320 -0.000 0.000 0.272 126 K C 0.108 176.899 176.600 0.318 0.000 0.993 126 K CA -0.120 56.291 56.287 0.207 0.000 0.964 126 K CB 0.339 32.947 32.500 0.180 0.000 0.925 126 K HN 0.423 nan 8.250 nan 0.000 0.487 127 R N 3.182 123.832 120.500 0.251 0.000 2.401 127 R HA 0.147 4.487 4.340 -0.000 0.000 0.299 127 R C -0.864 175.652 176.300 0.361 0.000 1.064 127 R CA 0.048 56.307 56.100 0.266 0.000 1.000 127 R CB 0.066 30.457 30.300 0.152 0.000 0.973 127 R HN 0.544 nan 8.270 nan 0.000 0.438 128 F N 0.580 120.681 119.950 0.252 0.000 2.745 128 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 128 F C -1.507 174.473 175.800 0.301 0.000 1.155 128 F CA -0.923 57.210 58.000 0.222 0.000 0.937 128 F CB 1.351 40.449 39.000 0.163 0.000 1.361 128 F HN 0.464 nan 8.300 nan 0.000 0.472 129 S N 1.684 117.611 115.700 0.377 0.000 2.607 129 S HA 0.883 5.353 4.470 -0.000 0.000 0.273 129 S C -1.098 173.730 174.600 0.380 0.000 1.148 129 S CA -0.621 57.750 58.200 0.285 0.000 0.833 129 S CB 2.081 65.464 63.200 0.306 0.000 1.130 129 S HN 1.534 nan 8.310 nan 0.000 0.470 130 M N 0.277 120.039 119.600 0.271 0.000 2.426 130 M HA 0.627 5.107 4.480 -0.000 0.000 0.289 130 M C -2.095 174.288 176.300 0.139 0.000 1.168 130 M CA -0.922 54.502 55.300 0.207 0.000 0.933 130 M CB 1.580 34.312 32.600 0.220 0.000 1.750 130 M HN 0.388 nan 8.290 nan 0.000 0.494 131 V N 2.927 122.910 119.914 0.115 0.000 2.465 131 V HA 0.616 4.736 4.120 -0.000 0.000 0.279 131 V C -0.283 175.851 176.094 0.066 0.000 1.045 131 V CA -0.474 61.886 62.300 0.099 0.000 0.938 131 V CB 1.391 33.269 31.823 0.091 0.000 0.986 131 V HN 0.686 nan 8.190 nan 0.000 0.467 132 V N 4.455 124.411 119.914 0.070 0.000 2.531 132 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 132 V C -0.568 175.586 176.094 0.100 0.000 1.034 132 V CA -0.670 61.654 62.300 0.039 0.000 0.865 132 V CB 1.754 33.526 31.823 -0.087 0.000 0.995 132 V HN 0.891 nan 8.190 nan 0.000 0.424 133 Q N 3.117 122.960 119.800 0.073 0.000 2.320 133 Q HA 0.446 4.786 4.340 -0.000 0.000 0.268 133 Q C -0.226 175.817 176.000 0.071 0.000 1.023 133 Q CA -0.143 55.707 55.803 0.078 0.000 0.744 133 Q CB 1.097 29.869 28.738 0.056 0.000 1.246 133 Q HN 0.818 nan 8.270 nan 0.000 0.462 134 D N 3.671 124.126 120.400 0.091 0.000 2.686 134 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 134 D C 0.720 177.066 176.300 0.077 0.000 1.160 134 D CA 2.277 56.326 54.000 0.081 0.000 0.645 134 D CB -1.104 39.726 40.800 0.051 0.000 1.039 134 D HN 1.103 nan 8.370 nan 0.000 0.423 135 G N -1.216 107.643 108.800 0.099 0.000 2.212 135 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 135 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 135 G C 0.404 175.304 174.900 0.000 0.000 0.978 135 G CA 0.311 45.441 45.100 0.049 0.000 0.632 135 G HN 0.556 nan 8.290 nan 0.000 0.537 136 I N 1.705 122.281 120.570 0.011 0.000 2.365 136 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 136 I C 1.119 177.234 176.117 -0.004 0.000 1.004 136 I CA -0.950 60.349 61.300 -0.001 0.000 1.311 136 I CB 1.376 39.381 38.000 0.008 0.000 1.401 136 I HN -0.111 nan 8.210 nan 0.000 0.491 137 V N 8.430 128.335 119.914 -0.013 0.000 2.450 137 V HA 0.027 4.147 4.120 -0.000 0.000 0.281 137 V C 1.518 177.619 176.094 0.012 0.000 1.019 137 V CA 0.067 62.364 62.300 -0.004 0.000 1.062 137 V CB 0.053 31.868 31.823 -0.013 0.000 0.979 137 V HN 0.684 nan 8.190 nan 0.000 0.477 138 K N 3.383 123.799 120.400 0.027 0.000 2.308 138 K HA 0.404 4.724 4.320 -0.000 0.000 0.197 138 K C 0.501 177.123 176.600 0.038 0.000 1.049 138 K CA 0.781 57.087 56.287 0.032 0.000 0.991 138 K CB 0.885 33.408 32.500 0.038 0.000 0.836 138 K HN 0.724 nan 8.250 nan 0.000 0.500 139 A N 1.005 123.856 122.820 0.051 0.000 2.572 139 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 139 A C -1.917 175.714 177.584 0.079 0.000 1.072 139 A CA -0.712 51.361 52.037 0.060 0.000 0.691 139 A CB 1.518 20.558 19.000 0.068 0.000 1.291 139 A HN 0.084 nan 8.150 nan 0.000 0.404 140 L N 1.673 122.943 121.223 0.079 0.000 2.476 140 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 140 L C -1.773 175.166 176.870 0.113 0.000 0.965 140 L CA -0.330 54.572 54.840 0.103 0.000 0.845 140 L CB 1.949 44.041 42.059 0.054 0.000 1.259 140 L HN 0.610 nan 8.230 nan 0.000 0.403 141 N N 5.126 123.928 118.700 0.170 0.000 2.564 141 N HA 0.426 5.166 4.740 -0.000 0.000 0.248 141 N C -1.281 174.353 175.510 0.207 0.000 0.986 141 N CA -0.309 52.835 53.050 0.156 0.000 0.921 141 N CB 2.431 41.008 38.487 0.151 0.000 1.136 141 N HN 0.351 nan 8.380 nan 0.000 0.509 142 V N 1.756 121.763 119.914 0.154 0.000 2.398 142 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 142 V C 0.537 176.705 176.094 0.125 0.000 1.026 142 V CA -0.851 61.555 62.300 0.176 0.000 0.868 142 V CB 1.806 33.694 31.823 0.109 0.000 0.982 142 V HN 0.413 nan 8.190 nan 0.000 0.443 143 E N 6.302 126.579 120.200 0.128 0.000 2.465 143 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 143 E C -1.545 175.095 176.600 0.066 0.000 0.980 143 E CA -1.408 55.038 56.400 0.076 0.000 0.927 143 E CB 0.984 30.722 29.700 0.064 0.000 0.934 143 E HN 0.414 nan 8.360 nan 0.000 0.459 144 P HA -0.131 nan 4.420 nan 0.000 0.222 144 P C 0.484 177.807 177.300 0.038 0.000 1.147 144 P CA 1.141 64.264 63.100 0.038 0.000 0.790 144 P CB 0.273 31.989 31.700 0.028 0.000 0.780 145 D N -2.648 117.777 120.400 0.041 0.000 2.431 145 D HA 0.174 4.814 4.640 -0.000 0.000 0.213 145 D C 1.432 177.766 176.300 0.057 0.000 1.130 145 D CA 0.159 54.185 54.000 0.043 0.000 0.834 145 D CB -0.531 40.291 40.800 0.036 0.000 0.985 145 D HN 0.178 nan 8.370 nan 0.000 0.504 146 G N 0.436 109.277 108.800 0.068 0.000 2.267 146 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 146 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 146 G C 1.116 176.077 174.900 0.100 0.000 0.998 146 G CA 1.213 46.367 45.100 0.090 0.000 0.620 146 G HN 0.800 nan 8.290 nan 0.000 0.529 147 T N -2.448 112.155 114.554 0.082 0.000 3.080 147 T HA 0.553 4.902 4.350 -0.000 0.000 0.280 147 T C 1.402 176.136 174.700 0.057 0.000 0.926 147 T CA 1.060 63.212 62.100 0.087 0.000 0.883 147 T CB 0.600 69.531 68.868 0.105 0.000 1.194 147 T HN 1.442 nan 8.240 nan 0.000 0.541 148 G N 1.394 110.215 108.800 0.035 0.000 2.588 148 G HA2 0.598 4.558 3.960 -0.000 0.000 0.278 148 G HA3 0.598 4.558 3.960 -0.000 0.000 0.278 148 G C -0.619 174.262 174.900 -0.033 0.000 1.307 148 G CA -0.865 44.241 45.100 0.010 0.000 1.016 148 G HN 0.442 nan 8.290 nan 0.000 0.503 149 L N 1.219 122.414 121.223 -0.048 0.000 2.457 149 L HA 0.349 4.689 4.340 -0.000 0.000 0.252 149 L C 0.863 177.680 176.870 -0.088 0.000 1.132 149 L CA -0.380 54.399 54.840 -0.102 0.000 0.938 149 L CB 1.016 43.029 42.059 -0.078 0.000 1.246 149 L HN 0.865 nan 8.230 nan 0.000 0.476 150 T N -4.245 110.258 114.554 -0.085 0.000 3.025 150 T HA -0.034 4.316 4.350 -0.000 0.000 0.142 150 T C 1.584 176.252 174.700 -0.053 0.000 0.865 150 T CA 0.613 62.680 62.100 -0.056 0.000 0.837 150 T CB -0.197 68.656 68.868 -0.025 0.000 1.934 150 T HN 0.398 nan 8.240 nan 0.000 0.331 151 C N 3.068 122.356 119.300 -0.019 0.000 2.449 151 C HA 0.251 4.711 4.460 -0.000 0.000 0.283 151 C C 2.721 177.728 174.990 0.029 0.000 1.453 151 C CA 0.604 59.626 59.018 0.007 0.000 1.779 151 C CB -2.036 25.723 27.740 0.031 0.000 1.779 151 C HN 0.765 nan 8.230 nan 0.000 0.546 152 S N 0.140 115.844 115.700 0.006 0.000 2.575 152 S HA 0.327 4.797 4.470 -0.000 0.000 0.215 152 S C 0.431 175.095 174.600 0.106 0.000 0.966 152 S CA -0.243 58.005 58.200 0.079 0.000 0.911 152 S CB -0.510 62.727 63.200 0.061 0.000 0.780 152 S HN 0.699 nan 8.310 nan 0.000 0.514 153 L N 1.092 122.269 121.223 -0.077 0.000 2.436 153 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 153 L C 1.909 178.563 176.870 -0.360 0.000 1.168 153 L CA -0.224 54.499 54.840 -0.195 0.000 0.815 153 L CB 0.229 42.158 42.059 -0.216 0.000 1.109 153 L HN 0.233 nan 8.230 nan 0.000 0.462 154 A N 3.258 125.516 122.820 -0.937 0.000 1.927 154 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 154 A C -0.369 176.966 177.584 -0.415 0.000 1.185 154 A CA 1.782 53.151 52.037 -1.114 0.000 0.639 154 A CB -1.692 16.445 19.000 -1.438 0.000 0.820 154 A HN 0.736 nan 8.150 nan 0.000 0.451 155 P HA -0.120 nan 4.420 nan 0.000 0.218 155 P C 1.171 178.413 177.300 -0.097 0.000 1.149 155 P CA 1.468 64.473 63.100 -0.159 0.000 0.817 155 P CB -0.147 31.473 31.700 -0.134 0.000 0.785 156 N N -0.488 118.160 118.700 -0.086 0.000 2.270 156 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 156 N C 1.604 177.119 175.510 0.008 0.000 1.016 156 N CA 0.703 53.736 53.050 -0.029 0.000 0.870 156 N CB -0.782 37.697 38.487 -0.014 0.000 0.979 156 N HN 0.010 nan 8.380 nan 0.000 0.431 157 I N -0.020 120.565 120.570 0.025 0.000 2.614 157 I HA -0.149 4.021 4.170 -0.000 0.000 0.258 157 I C 1.454 177.606 176.117 0.058 0.000 1.189 157 I CA 0.526 61.877 61.300 0.086 0.000 1.462 157 I CB -0.000 38.117 38.000 0.195 0.000 1.092 157 I HN 0.213 nan 8.210 nan 0.000 0.442 158 I N 0.260 120.839 120.570 0.015 0.000 2.252 158 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 158 I C 2.605 178.730 176.117 0.014 0.000 1.102 158 I CA 1.512 62.819 61.300 0.011 0.000 1.385 158 I CB -0.213 37.777 38.000 -0.017 0.000 1.064 158 I HN 0.252 nan 8.210 nan 0.000 0.414 159 S N 0.094 115.799 115.700 0.008 0.000 2.440 159 S HA -0.236 4.233 4.470 -0.000 0.000 0.238 159 S C 1.656 176.269 174.600 0.021 0.000 1.010 159 S CA 0.995 59.202 58.200 0.010 0.000 0.972 159 S CB -0.470 62.733 63.200 0.006 0.000 0.774 159 S HN 0.559 nan 8.310 nan 0.000 0.501 160 Q N 0.233 120.053 119.800 0.034 0.000 2.247 160 Q HA 0.455 4.795 4.340 -0.000 0.000 0.204 160 Q C 0.050 176.078 176.000 0.046 0.000 0.872 160 Q CA -0.185 55.643 55.803 0.041 0.000 0.951 160 Q CB 0.257 29.027 28.738 0.054 0.000 1.099 160 Q HN 0.517 nan 8.270 nan 0.000 0.501 161 L N 0.000 121.249 121.223 0.043 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.867 54.840 0.046 0.000 0.813 161 L CB 0.000 42.090 42.059 0.051 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502