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 3l53_1_F DATA FIRST_RESID 2 DATA SEQUENCE AELILNQRPY PRDLGKIVCV GRNYAAHAKE LNNPIPSSPI LFIKPASSAV DATA SEQUENCE PFGPVFSIPK DQGSVHHELE IAILIGKALS RASTEQVAES IAGIGLGLDL DATA SEQUENCE TLRDVQDQLK EKGHPWERAK SFDGACPLTE FVAVNLASED EWQAIGLTLE DATA SEQUENCE KNGQFQQQGS SAEXLFPILP LIAHXSEHFS LQPGDVILTG TPAGVGPLEV DATA SEQUENCE GDSLSAKLSL EDNVLLTCDG VVI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.077 52.037 0.067 0.000 0.836 2 A CB 0.000 19.050 19.000 0.083 0.000 0.831 3 E N 0.342 120.590 120.200 0.081 0.000 2.232 3 E HA 0.667 5.015 4.350 -0.004 0.000 0.264 3 E C -0.616 176.064 176.600 0.132 0.000 0.973 3 E CA -0.635 55.823 56.400 0.097 0.000 0.849 3 E CB 1.391 31.138 29.700 0.079 0.000 1.198 3 E HN 0.571 nan 8.360 nan 0.000 0.407 4 L N 1.365 122.689 121.223 0.169 0.000 2.375 4 L HA 0.414 4.751 4.340 -0.004 0.000 0.271 4 L C 0.183 177.191 176.870 0.231 0.000 1.107 4 L CA -0.326 54.648 54.840 0.223 0.000 0.806 4 L CB 0.472 42.647 42.059 0.194 0.000 1.146 4 L HN 0.282 nan 8.230 nan 0.000 0.447 5 I N 3.201 123.922 120.570 0.253 0.000 2.436 5 I HA 0.333 4.500 4.170 -0.004 0.000 0.289 5 I C -1.006 175.260 176.117 0.249 0.000 1.010 5 I CA -0.543 60.882 61.300 0.207 0.000 1.098 5 I CB 2.103 40.181 38.000 0.130 0.000 1.266 5 I HN 0.294 nan 8.210 nan 0.000 0.434 6 L N 7.519 128.871 121.223 0.215 0.000 2.343 6 L HA 0.541 4.879 4.340 -0.004 0.000 0.278 6 L C -0.285 176.669 176.870 0.140 0.000 0.996 6 L CA -0.042 54.909 54.840 0.185 0.000 0.831 6 L CB 0.668 42.848 42.059 0.201 0.000 1.232 6 L HN 0.571 nan 8.230 nan 0.000 0.413 7 N N 3.862 122.626 118.700 0.107 0.000 2.738 7 N HA -0.250 4.487 4.740 -0.004 0.000 0.249 7 N C 0.087 175.633 175.510 0.061 0.000 1.047 7 N CA 1.344 54.438 53.050 0.072 0.000 0.707 7 N CB -1.096 37.433 38.487 0.071 0.000 0.937 7 N HN 0.851 nan 8.380 nan 0.000 0.545 8 Q N -3.466 116.368 119.800 0.057 0.000 2.450 8 Q HA -0.301 4.036 4.340 -0.004 0.000 0.255 8 Q C -0.162 175.872 176.000 0.055 0.000 1.003 8 Q CA 1.591 57.422 55.803 0.047 0.000 1.097 8 Q CB -0.757 27.998 28.738 0.029 0.000 1.544 8 Q HN 0.598 nan 8.270 nan 0.000 0.531 9 R N -0.127 120.418 120.500 0.076 0.000 2.888 9 R HA 0.517 4.854 4.340 -0.004 0.000 0.266 9 R C -2.639 173.723 176.300 0.103 0.000 1.020 9 R CA -2.230 53.914 56.100 0.074 0.000 0.963 9 R CB 1.170 31.510 30.300 0.067 0.000 1.197 9 R HN -0.175 nan 8.270 nan 0.000 0.481 10 P HA -0.027 nan 4.420 nan 0.000 0.276 10 P C -1.300 176.081 177.300 0.136 0.000 1.235 10 P CA -0.104 63.059 63.100 0.106 0.000 0.772 10 P CB 0.266 32.004 31.700 0.063 0.000 0.871 11 Y N 7.009 127.334 120.300 0.042 0.000 2.442 11 Y HA 0.117 4.664 4.550 -0.005 0.000 0.330 11 Y C -0.928 174.979 175.900 0.011 0.000 1.129 11 Y CA -1.694 56.420 58.100 0.024 0.000 1.365 11 Y CB 0.180 38.650 38.460 0.016 0.000 1.233 11 Y HN 0.402 nan 8.280 nan 0.000 0.529 12 P HA -0.097 nan 4.420 nan 0.000 0.228 12 P C -0.406 176.721 177.300 -0.290 0.000 1.151 12 P CA 1.159 64.052 63.100 -0.345 0.000 0.770 12 P CB 0.287 31.786 31.700 -0.336 0.000 0.786 13 R N 1.057 121.344 120.500 -0.354 0.000 2.393 13 R HA 0.274 4.612 4.340 -0.004 0.000 0.310 13 R C -0.117 176.224 176.300 0.068 0.000 0.968 13 R CA -0.803 55.246 56.100 -0.084 0.000 0.867 13 R CB 0.568 30.857 30.300 -0.017 0.000 1.124 13 R HN 0.017 nan 8.270 nan 0.000 0.450 14 D N 1.609 122.033 120.400 0.040 0.000 2.419 14 D HA -0.044 4.594 4.640 -0.004 0.000 0.236 14 D C 0.272 176.614 176.300 0.071 0.000 1.165 14 D CA -0.151 53.883 54.000 0.056 0.000 0.882 14 D CB 0.795 41.613 40.800 0.031 0.000 1.201 14 D HN 0.189 nan 8.370 nan 0.000 0.443 15 L N 1.761 123.025 121.223 0.069 0.000 2.462 15 L HA 0.279 4.616 4.340 -0.004 0.000 0.272 15 L C 1.118 178.007 176.870 0.032 0.000 1.166 15 L CA 0.479 55.351 54.840 0.054 0.000 0.880 15 L CB 0.757 42.854 42.059 0.062 0.000 1.142 15 L HN 0.420 nan 8.230 nan 0.000 0.473 16 G N 5.119 113.930 108.800 0.018 0.000 2.682 16 G HA2 0.138 4.096 3.960 -0.004 0.000 0.221 16 G HA3 0.138 4.096 3.960 -0.004 0.000 0.221 16 G C -0.176 174.720 174.900 -0.006 0.000 1.386 16 G CA 0.362 45.466 45.100 0.006 0.000 0.909 16 G HN 0.713 nan 8.290 nan 0.000 0.558 17 K N -0.980 119.408 120.400 -0.019 0.000 2.480 17 K HA 0.702 5.019 4.320 -0.004 0.000 0.258 17 K C -1.804 174.773 176.600 -0.038 0.000 0.990 17 K CA -0.913 55.352 56.287 -0.037 0.000 0.857 17 K CB 2.324 34.784 32.500 -0.067 0.000 1.384 17 K HN 0.103 nan 8.250 nan 0.000 0.446 18 I N 2.037 122.580 120.570 -0.044 0.000 2.382 18 I HA 0.206 4.374 4.170 -0.004 0.000 0.285 18 I C -0.921 175.139 176.117 -0.096 0.000 1.007 18 I CA -0.975 60.302 61.300 -0.038 0.000 1.142 18 I CB 1.915 39.914 38.000 -0.002 0.000 1.289 18 I HN 0.337 nan 8.210 nan 0.000 0.453 19 V N 5.243 125.090 119.914 -0.113 0.000 2.465 19 V HA 0.398 4.515 4.120 -0.004 0.000 0.279 19 V C -0.093 175.869 176.094 -0.220 0.000 1.045 19 V CA -0.390 61.803 62.300 -0.177 0.000 0.938 19 V CB 1.303 33.067 31.823 -0.100 0.000 0.986 19 V HN 0.786 nan 8.190 nan 0.000 0.467 20 C N 3.976 123.018 119.300 -0.430 0.000 2.634 20 C HA 0.763 5.220 4.460 -0.004 0.000 0.313 20 C C 0.011 174.660 174.990 -0.568 0.000 1.198 20 C CA -0.674 57.973 59.018 -0.618 0.000 1.605 20 C CB 1.688 28.652 27.740 -1.294 0.000 2.196 20 C HN 0.742 nan 8.230 nan 0.000 0.486 21 V N 1.980 121.739 119.914 -0.257 0.000 2.628 21 V HA 0.912 5.030 4.120 -0.004 0.000 0.306 21 V C 0.166 176.362 176.094 0.170 0.000 1.045 21 V CA 0.253 62.523 62.300 -0.050 0.000 0.905 21 V CB 1.870 33.711 31.823 0.031 0.000 0.997 21 V HN 1.100 nan 8.190 nan 0.000 0.436 22 G N 3.644 112.639 108.800 0.326 0.000 2.371 22 G HA2 0.588 4.545 3.960 -0.004 0.000 0.326 22 G HA3 0.588 4.545 3.960 -0.004 0.000 0.326 22 G C -0.104 175.028 174.900 0.387 0.000 1.127 22 G CA -0.749 44.648 45.100 0.495 0.000 0.885 22 G HN 1.051 nan 8.290 nan 0.000 0.477 23 R N 0.016 120.770 120.500 0.422 0.000 3.418 23 R HA -0.170 4.167 4.340 -0.004 0.000 0.274 23 R C 0.614 177.114 176.300 0.334 0.000 1.108 23 R CA 0.592 56.904 56.100 0.355 0.000 0.741 23 R CB -1.243 29.212 30.300 0.259 0.000 1.223 23 R HN 0.529 nan 8.270 nan 0.000 0.434 24 N N -0.129 118.794 118.700 0.372 0.000 2.412 24 N HA 0.024 4.761 4.740 -0.004 0.000 0.184 24 N C -0.709 174.826 175.510 0.042 0.000 1.101 24 N CA 0.770 53.966 53.050 0.243 0.000 0.881 24 N CB 0.394 39.012 38.487 0.219 0.000 0.969 24 N HN 0.324 nan 8.380 nan 0.000 0.459 25 Y N -0.503 119.907 120.300 0.184 0.000 2.328 25 Y HA 0.483 5.030 4.550 -0.004 0.000 0.333 25 Y C 1.048 177.035 175.900 0.144 0.000 0.958 25 Y CA -0.887 57.302 58.100 0.148 0.000 1.167 25 Y CB 1.664 40.217 38.460 0.154 0.000 1.151 25 Y HN -0.078 nan 8.280 nan 0.000 0.470 26 A N 3.013 125.947 122.820 0.190 0.000 1.883 26 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 26 A C 2.288 179.961 177.584 0.150 0.000 1.186 26 A CA 2.225 54.342 52.037 0.133 0.000 0.624 26 A CB -0.943 18.100 19.000 0.072 0.000 0.822 26 A HN 0.913 nan 8.150 nan 0.000 0.444 27 A N -1.150 121.778 122.820 0.180 0.000 1.978 27 A HA -0.213 4.104 4.320 -0.004 0.000 0.220 27 A C 2.020 179.718 177.584 0.189 0.000 1.170 27 A CA 2.287 54.421 52.037 0.161 0.000 0.636 27 A CB -0.781 18.315 19.000 0.161 0.000 0.810 27 A HN 0.809 nan 8.150 nan 0.000 0.448 28 H N -0.248 118.906 119.070 0.141 0.000 2.372 28 H HA 0.219 4.772 4.556 -0.005 0.000 0.301 28 H C 2.136 177.532 175.328 0.112 0.000 1.065 28 H CA 1.454 57.572 56.048 0.117 0.000 1.364 28 H CB -0.403 29.437 29.762 0.131 0.000 1.406 28 H HN 0.341 nan 8.280 nan 0.000 0.521 29 A N 1.055 123.858 122.820 -0.028 0.000 1.892 29 A HA -0.239 4.078 4.320 -0.004 0.000 0.218 29 A C 2.310 179.857 177.584 -0.062 0.000 1.188 29 A CA 2.169 54.158 52.037 -0.079 0.000 0.631 29 A CB -0.511 18.511 19.000 0.035 0.000 0.822 29 A HN 0.506 nan 8.150 nan 0.000 0.447 30 K N -0.274 120.128 120.400 0.004 0.000 2.057 30 K HA -0.161 4.156 4.320 -0.004 0.000 0.206 30 K C 2.048 178.652 176.600 0.007 0.000 1.050 30 K CA 1.522 57.818 56.287 0.014 0.000 0.935 30 K CB -0.181 32.342 32.500 0.038 0.000 0.715 30 K HN 0.846 nan 8.250 nan 0.000 0.439 31 E N 0.909 121.122 120.200 0.021 0.000 2.265 31 E HA -0.179 4.169 4.350 -0.004 0.000 0.196 31 E C 1.295 177.895 176.600 -0.001 0.000 0.996 31 E CA 0.948 57.368 56.400 0.034 0.000 0.832 31 E CB -0.095 29.658 29.700 0.088 0.000 0.756 31 E HN 0.280 nan 8.360 nan 0.000 0.491 32 L N 0.739 121.924 121.223 -0.063 0.000 2.700 32 L HA 0.163 4.501 4.340 -0.004 0.000 0.234 32 L C 0.231 177.068 176.870 -0.055 0.000 1.156 32 L CA -0.192 54.605 54.840 -0.073 0.000 0.946 32 L CB -0.324 41.650 42.059 -0.140 0.000 1.216 32 L HN 0.160 nan 8.230 nan 0.000 0.493 33 N N 1.337 120.016 118.700 -0.035 0.000 2.754 33 N HA -0.203 4.535 4.740 -0.004 0.000 0.248 33 N C -0.693 174.806 175.510 -0.018 0.000 1.093 33 N CA 0.360 53.399 53.050 -0.018 0.000 0.699 33 N CB -1.067 37.412 38.487 -0.013 0.000 1.016 33 N HN 0.268 nan 8.380 nan 0.000 0.552 34 N N 0.750 119.435 118.700 -0.024 0.000 2.399 34 N HA 0.482 5.220 4.740 -0.004 0.000 0.295 34 N C -2.499 173.022 175.510 0.018 0.000 1.048 34 N CA -1.216 51.831 53.050 -0.005 0.000 0.886 34 N CB 1.249 39.727 38.487 -0.016 0.000 1.185 34 N HN 0.178 nan 8.380 nan 0.000 0.487 35 P HA 0.191 nan 4.420 nan 0.000 0.269 35 P C -0.203 177.134 177.300 0.062 0.000 1.215 35 P CA -0.010 63.116 63.100 0.043 0.000 0.780 35 P CB 0.837 32.564 31.700 0.045 0.000 0.898 36 I N 4.116 124.722 120.570 0.060 0.000 2.312 36 I HA 0.218 4.385 4.170 -0.004 0.000 0.291 36 I C -1.315 174.855 176.117 0.089 0.000 1.031 36 I CA -1.813 59.535 61.300 0.080 0.000 1.293 36 I CB 0.627 38.663 38.000 0.061 0.000 1.403 36 I HN 0.294 nan 8.210 nan 0.000 0.484 37 P HA 0.214 nan 4.420 nan 0.000 0.278 37 P C 0.388 177.779 177.300 0.152 0.000 1.258 37 P CA -0.520 62.652 63.100 0.120 0.000 0.811 37 P CB 1.282 33.056 31.700 0.123 0.000 1.063 38 S N -0.786 114.988 115.700 0.123 0.000 2.458 38 S HA 0.046 4.513 4.470 -0.004 0.000 0.223 38 S C 0.979 175.712 174.600 0.223 0.000 1.019 38 S CA 0.375 58.653 58.200 0.129 0.000 0.937 38 S CB -0.620 62.621 63.200 0.068 0.000 0.788 38 S HN 0.704 nan 8.310 nan 0.000 0.511 39 S N 1.420 117.213 115.700 0.154 0.000 2.638 39 S HA 0.758 5.225 4.470 -0.004 0.000 0.302 39 S C -3.325 171.205 174.600 -0.118 0.000 1.096 39 S CA -1.783 56.435 58.200 0.031 0.000 0.953 39 S CB 1.235 64.388 63.200 -0.079 0.000 1.107 39 S HN 0.116 nan 8.310 nan 0.000 0.503 40 P HA 0.340 nan 4.420 nan 0.000 0.271 40 P C -0.766 176.463 177.300 -0.119 0.000 1.218 40 P CA -0.358 62.454 63.100 -0.480 0.000 0.780 40 P CB 0.190 31.404 31.700 -0.809 0.000 0.901 41 I N 2.847 123.419 120.570 0.002 0.000 2.396 41 I HA 0.129 4.297 4.170 -0.004 0.000 0.289 41 I C 0.302 176.445 176.117 0.044 0.000 1.056 41 I CA -0.013 61.313 61.300 0.044 0.000 1.365 41 I CB -0.006 38.079 38.000 0.142 0.000 1.407 41 I HN 0.061 nan 8.210 nan 0.000 0.509 42 L N 7.956 129.189 121.223 0.018 0.000 2.346 42 L HA 0.637 4.974 4.340 -0.004 0.000 0.276 42 L C -0.628 176.262 176.870 0.033 0.000 1.006 42 L CA -0.687 54.162 54.840 0.016 0.000 0.817 42 L CB 1.332 43.487 42.059 0.160 0.000 1.272 42 L HN 0.487 nan 8.230 nan 0.000 0.421 43 F N 0.988 120.888 119.950 -0.083 0.000 2.664 43 F HA 0.839 5.364 4.527 -0.005 0.000 0.317 43 F C -1.138 174.577 175.800 -0.143 0.000 1.108 43 F CA -1.196 56.719 58.000 -0.141 0.000 0.957 43 F CB 1.376 40.317 39.000 -0.098 0.000 1.365 43 F HN 0.107 nan 8.300 nan 0.000 0.475 44 I N 1.561 122.130 120.570 -0.002 0.000 2.582 44 I HA 0.413 4.580 4.170 -0.004 0.000 0.292 44 I C -0.987 175.164 176.117 0.056 0.000 1.066 44 I CA -0.808 60.426 61.300 -0.111 0.000 1.053 44 I CB 2.429 40.270 38.000 -0.265 0.000 1.241 44 I HN 0.567 nan 8.210 nan 0.000 0.421 45 K N 6.670 127.091 120.400 0.035 0.000 2.164 45 K HA 0.521 4.838 4.320 -0.004 0.000 0.258 45 K C -2.520 174.077 176.600 -0.005 0.000 0.951 45 K CA -1.552 54.762 56.287 0.045 0.000 0.844 45 K CB 1.505 34.039 32.500 0.056 0.000 1.099 45 K HN 0.259 nan 8.250 nan 0.000 0.435 46 P HA 0.056 nan 4.420 nan 0.000 0.279 46 P C -0.071 177.225 177.300 -0.006 0.000 1.252 46 P CA -0.197 62.896 63.100 -0.012 0.000 0.811 46 P CB 1.335 33.032 31.700 -0.005 0.000 1.035 47 A N 2.459 125.279 122.820 0.000 0.000 1.892 47 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 47 A C 2.286 179.878 177.584 0.014 0.000 1.188 47 A CA 2.904 54.949 52.037 0.013 0.000 0.631 47 A CB -2.040 16.970 19.000 0.015 0.000 0.822 47 A HN 0.699 nan 8.150 nan 0.000 0.447 48 S N 0.511 116.217 115.700 0.010 0.000 2.441 48 S HA -0.213 4.255 4.470 -0.004 0.000 0.242 48 S C 1.818 176.420 174.600 0.002 0.000 1.018 48 S CA 1.974 60.181 58.200 0.012 0.000 0.988 48 S CB -0.977 62.232 63.200 0.015 0.000 0.778 48 S HN 1.061 nan 8.310 nan 0.000 0.498 49 S N 1.248 116.936 115.700 -0.019 0.000 2.496 49 S HA 0.523 4.990 4.470 -0.004 0.000 0.224 49 S C 0.821 175.400 174.600 -0.036 0.000 0.996 49 S CA 0.014 58.176 58.200 -0.063 0.000 0.927 49 S CB -0.528 62.591 63.200 -0.135 0.000 0.774 49 S HN 0.839 nan 8.310 nan 0.000 0.524 50 A N 1.971 124.794 122.820 0.004 0.000 2.371 50 A HA 0.661 4.978 4.320 -0.004 0.000 0.257 50 A C 0.207 177.814 177.584 0.039 0.000 1.089 50 A CA -0.222 51.834 52.037 0.032 0.000 0.794 50 A CB 0.468 19.506 19.000 0.062 0.000 1.029 50 A HN 1.131 nan 8.150 nan 0.000 0.488 51 V N -1.505 118.440 119.914 0.052 0.000 3.206 51 V HA 0.748 4.865 4.120 -0.004 0.000 0.305 51 V C -3.141 172.993 176.094 0.066 0.000 1.257 51 V CA -2.617 59.712 62.300 0.048 0.000 1.057 51 V CB 1.441 33.285 31.823 0.035 0.000 1.075 51 V HN 0.663 nan 8.190 nan 0.000 0.443 52 P HA 0.198 nan 4.420 nan 0.000 0.267 52 P C -0.923 176.427 177.300 0.083 0.000 1.200 52 P CA 0.241 63.380 63.100 0.065 0.000 0.772 52 P CB 0.086 31.795 31.700 0.016 0.000 0.855 53 F N 2.883 122.841 119.950 0.013 0.000 2.462 53 F HA 0.439 4.963 4.527 -0.005 0.000 0.354 53 F C 1.032 176.783 175.800 -0.081 0.000 1.192 53 F CA 0.745 58.810 58.000 0.108 0.000 1.173 53 F CB -0.617 38.446 39.000 0.105 0.000 1.402 53 F HN 0.649 nan 8.300 nan 0.000 0.595 54 G N 6.145 114.685 108.800 -0.433 0.000 2.814 54 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.677 54 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.677 54 G C -2.172 172.585 174.900 -0.237 0.000 1.429 54 G CA -0.495 44.283 45.100 -0.536 0.000 0.868 54 G HN 0.486 nan 8.290 nan 0.000 0.553 55 P HA 0.196 nan 4.420 nan 0.000 0.249 55 P C 0.733 177.827 177.300 -0.343 0.000 1.229 55 P CA 1.346 64.311 63.100 -0.225 0.000 0.788 55 P CB 0.023 31.660 31.700 -0.106 0.000 1.072 56 V N -3.171 116.484 119.914 -0.431 0.000 2.960 56 V HA 0.697 4.815 4.120 -0.004 0.000 0.315 56 V C -1.172 174.515 176.094 -0.679 0.000 1.087 56 V CA -1.292 60.762 62.300 -0.411 0.000 0.982 56 V CB 1.715 33.436 31.823 -0.170 0.000 1.039 56 V HN -0.220 nan 8.190 nan 0.000 0.437 57 F N 1.680 121.600 119.950 -0.049 0.000 2.496 57 F HA 0.618 5.143 4.527 -0.005 0.000 0.341 57 F C 0.554 176.341 175.800 -0.021 0.000 1.134 57 F CA -0.453 57.509 58.000 -0.063 0.000 0.968 57 F CB 1.904 40.841 39.000 -0.106 0.000 1.205 57 F HN 0.664 nan 8.300 nan 0.000 0.436 58 S N 5.408 121.185 115.700 0.129 0.000 2.499 58 S HA 0.653 5.121 4.470 -0.004 0.000 0.275 58 S C -0.294 174.391 174.600 0.141 0.000 1.257 58 S CA -0.571 57.693 58.200 0.106 0.000 1.050 58 S CB -0.169 63.071 63.200 0.067 0.000 0.937 58 S HN 0.553 nan 8.310 nan 0.000 0.490 59 I N 2.439 123.074 120.570 0.108 0.000 2.648 59 I HA 0.683 4.851 4.170 -0.004 0.000 0.304 59 I C -2.736 173.387 176.117 0.011 0.000 1.009 59 I CA -3.125 58.230 61.300 0.091 0.000 1.114 59 I CB 1.285 39.322 38.000 0.061 0.000 1.293 59 I HN 0.334 nan 8.210 nan 0.000 0.449 60 P HA 0.136 nan 4.420 nan 0.000 0.269 60 P C -1.182 176.053 177.300 -0.108 0.000 1.215 60 P CA -0.104 62.903 63.100 -0.155 0.000 0.780 60 P CB 0.412 31.879 31.700 -0.389 0.000 0.898 61 K N 2.124 122.477 120.400 -0.079 0.000 2.207 61 K HA 0.242 4.559 4.320 -0.004 0.000 0.255 61 K C 0.030 176.592 176.600 -0.063 0.000 0.941 61 K CA -0.427 55.827 56.287 -0.056 0.000 0.825 61 K CB 0.814 33.295 32.500 -0.031 0.000 1.119 61 K HN 0.489 nan 8.250 nan 0.000 0.430 62 D N 1.545 121.912 120.400 -0.055 0.000 3.012 62 D HA -0.174 4.463 4.640 -0.004 0.000 0.222 62 D C -0.194 176.067 176.300 -0.065 0.000 1.167 62 D CA 1.002 54.971 54.000 -0.051 0.000 0.854 62 D CB -0.622 40.155 40.800 -0.038 0.000 1.107 62 D HN 0.602 nan 8.370 nan 0.000 0.421 63 Q N -0.475 119.271 119.800 -0.089 0.000 2.110 63 Q HA 0.473 4.811 4.340 -0.004 0.000 0.232 63 Q C 1.092 177.026 176.000 -0.111 0.000 0.810 63 Q CA 0.170 55.909 55.803 -0.108 0.000 1.083 63 Q CB 1.613 30.261 28.738 -0.150 0.000 1.193 63 Q HN 0.384 nan 8.270 nan 0.000 0.471 64 G N 1.460 110.208 108.800 -0.086 0.000 2.584 64 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.229 64 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.229 64 G C -0.338 174.519 174.900 -0.072 0.000 1.320 64 G CA -0.344 44.711 45.100 -0.075 0.000 0.891 64 G HN 0.199 nan 8.290 nan 0.000 0.573 65 S N -1.125 114.542 115.700 -0.056 0.000 2.549 65 S HA 0.442 4.910 4.470 -0.004 0.000 0.286 65 S C 0.376 174.969 174.600 -0.011 0.000 1.314 65 S CA 0.186 58.384 58.200 -0.004 0.000 1.062 65 S CB 0.387 63.602 63.200 0.026 0.000 0.865 65 S HN 1.414 nan 8.310 nan 0.000 0.498 66 V N 6.788 126.728 119.914 0.045 0.000 2.409 66 V HA 0.377 4.494 4.120 -0.004 0.000 0.291 66 V C -0.069 176.118 176.094 0.156 0.000 1.020 66 V CA -0.710 61.621 62.300 0.052 0.000 0.848 66 V CB 1.131 32.955 31.823 0.002 0.000 0.990 66 V HN 0.880 nan 8.190 nan 0.000 0.430 67 H N 4.158 123.182 119.070 -0.076 0.000 2.463 67 H HA 0.420 4.974 4.556 -0.004 0.000 0.332 67 H C -0.185 175.058 175.328 -0.141 0.000 1.127 67 H CA -0.753 55.193 56.048 -0.170 0.000 1.238 67 H CB 1.527 31.173 29.762 -0.194 0.000 1.478 67 H HN 0.821 nan 8.280 nan 0.000 0.499 68 H N 1.081 120.125 119.070 -0.044 0.000 2.629 68 H HA 0.233 4.787 4.556 -0.004 0.000 0.357 68 H C -0.813 174.478 175.328 -0.062 0.000 1.121 68 H CA -0.256 55.732 56.048 -0.100 0.000 1.406 68 H CB 1.066 30.717 29.762 -0.184 0.000 1.456 68 H HN 0.672 nan 8.280 nan 0.000 0.579 69 E N 3.164 123.399 120.200 0.057 0.000 2.528 69 E HA 0.112 4.459 4.350 -0.004 0.000 0.277 69 E C -1.078 175.537 176.600 0.024 0.000 0.980 69 E CA -0.715 55.693 56.400 0.014 0.000 0.796 69 E CB 1.859 31.561 29.700 0.004 0.000 1.427 69 E HN 0.354 nan 8.360 nan 0.000 0.394 70 L N 2.458 123.687 121.223 0.010 0.000 2.380 70 L HA 0.281 4.619 4.340 -0.004 0.000 0.273 70 L C -0.441 176.419 176.870 -0.016 0.000 1.138 70 L CA 0.671 55.518 54.840 0.012 0.000 0.832 70 L CB 0.426 42.471 42.059 -0.022 0.000 1.124 70 L HN 0.422 nan 8.230 nan 0.000 0.454 71 E N 4.736 124.958 120.200 0.036 0.000 2.331 71 E HA 0.365 4.713 4.350 -0.004 0.000 0.275 71 E C -1.064 175.582 176.600 0.077 0.000 0.895 71 E CA -0.773 55.663 56.400 0.061 0.000 0.753 71 E CB 2.028 31.786 29.700 0.096 0.000 1.216 71 E HN 0.496 nan 8.360 nan 0.000 0.434 72 I N 2.225 122.859 120.570 0.107 0.000 2.598 72 I HA 0.133 4.301 4.170 -0.004 0.000 0.284 72 I C 0.259 176.457 176.117 0.134 0.000 1.140 72 I CA 0.251 61.619 61.300 0.112 0.000 1.420 72 I CB 0.492 38.582 38.000 0.150 0.000 1.387 72 I HN 0.449 nan 8.210 nan 0.000 0.553 73 A N 8.263 131.166 122.820 0.138 0.000 2.312 73 A HA 0.809 5.126 4.320 -0.004 0.000 0.328 73 A C -0.551 177.252 177.584 0.365 0.000 1.158 73 A CA -0.530 51.646 52.037 0.233 0.000 0.821 73 A CB 0.885 20.029 19.000 0.239 0.000 1.170 73 A HN 0.542 nan 8.150 nan 0.000 0.490 74 I N 2.442 123.188 120.570 0.294 0.000 2.466 74 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 74 I C -0.826 175.239 176.117 -0.087 0.000 1.026 74 I CA -0.601 60.797 61.300 0.162 0.000 1.078 74 I CB 1.326 39.358 38.000 0.054 0.000 1.249 74 I HN 0.570 nan 8.210 nan 0.000 0.429 75 L N 7.387 128.376 121.223 -0.390 0.000 2.281 75 L HA 0.427 4.765 4.340 -0.004 0.000 0.285 75 L C -0.326 176.324 176.870 -0.366 0.000 1.074 75 L CA -0.008 54.404 54.840 -0.714 0.000 0.817 75 L CB 0.381 41.644 42.059 -1.327 0.000 1.168 75 L HN 0.228 nan 8.230 nan 0.000 0.434 76 I N 5.595 126.008 120.570 -0.262 0.000 2.352 76 I HA 0.245 4.413 4.170 -0.004 0.000 0.290 76 I C 1.302 177.371 176.117 -0.081 0.000 1.036 76 I CA 0.081 61.299 61.300 -0.136 0.000 1.336 76 I CB 0.515 38.464 38.000 -0.085 0.000 1.407 76 I HN 0.788 nan 8.210 nan 0.000 0.497 77 G N 6.807 115.596 108.800 -0.019 0.000 2.762 77 G HA2 0.099 4.057 3.960 -0.004 0.000 0.209 77 G HA3 0.099 4.057 3.960 -0.004 0.000 0.209 77 G C 0.588 175.536 174.900 0.081 0.000 1.134 77 G CA -0.063 45.098 45.100 0.103 0.000 0.781 77 G HN 0.485 nan 8.290 nan 0.000 0.528 78 K N 0.388 120.807 120.400 0.032 0.000 2.427 78 K HA 0.617 4.935 4.320 -0.004 0.000 0.252 78 K C -0.504 176.097 176.600 0.002 0.000 0.931 78 K CA -0.861 55.437 56.287 0.018 0.000 0.793 78 K CB 2.704 35.212 32.500 0.014 0.000 1.211 78 K HN 0.093 nan 8.250 nan 0.000 0.426 79 A N 3.267 126.087 122.820 0.000 0.000 2.587 79 A HA 0.100 4.417 4.320 -0.004 0.000 0.235 79 A C -0.334 177.240 177.584 -0.017 0.000 1.044 79 A CA 0.471 52.504 52.037 -0.007 0.000 0.754 79 A CB -0.280 18.716 19.000 -0.007 0.000 0.968 79 A HN 0.638 nan 8.150 nan 0.000 0.509 80 L N 2.519 123.728 121.223 -0.024 0.000 2.404 80 L HA 0.507 4.845 4.340 -0.004 0.000 0.272 80 L C 0.000 176.844 176.870 -0.043 0.000 0.980 80 L CA -0.148 54.670 54.840 -0.037 0.000 0.836 80 L CB 2.042 44.074 42.059 -0.046 0.000 1.238 80 L HN 0.661 nan 8.230 nan 0.000 0.408 81 S N 3.365 119.035 115.700 -0.050 0.000 2.672 81 S HA 0.489 4.957 4.470 -0.004 0.000 0.291 81 S C -0.121 174.430 174.600 -0.081 0.000 1.145 81 S CA -0.639 57.523 58.200 -0.064 0.000 1.013 81 S CB 0.780 63.951 63.200 -0.048 0.000 1.017 81 S HN 0.686 nan 8.310 nan 0.000 0.487 82 R N 1.127 121.556 120.500 -0.118 0.000 3.251 82 R HA -0.205 4.133 4.340 -0.004 0.000 0.249 82 R C 0.202 176.447 176.300 -0.092 0.000 0.949 82 R CA 0.814 56.838 56.100 -0.128 0.000 0.645 82 R CB -2.437 27.795 30.300 -0.113 0.000 1.065 82 R HN 0.630 nan 8.270 nan 0.000 0.452 83 A N 1.154 123.922 122.820 -0.088 0.000 2.316 83 A HA 0.512 4.829 4.320 -0.004 0.000 0.284 83 A C 0.882 178.430 177.584 -0.059 0.000 1.115 83 A CA 0.027 52.025 52.037 -0.066 0.000 0.812 83 A CB 0.793 19.754 19.000 -0.066 0.000 1.064 83 A HN 0.494 nan 8.150 nan 0.000 0.489 84 S N 0.607 116.279 115.700 -0.046 0.000 2.614 84 S HA 0.281 4.748 4.470 -0.004 0.000 0.265 84 S C 1.331 175.905 174.600 -0.045 0.000 1.303 84 S CA 0.200 58.378 58.200 -0.037 0.000 1.000 84 S CB 0.640 63.824 63.200 -0.026 0.000 0.935 84 S HN 1.287 nan 8.310 nan 0.000 0.551 85 T N -1.299 113.230 114.554 -0.042 0.000 2.759 85 T HA -0.204 4.143 4.350 -0.004 0.000 0.269 85 T C 1.477 176.144 174.700 -0.055 0.000 1.042 85 T CA 1.535 63.598 62.100 -0.062 0.000 1.140 85 T CB -0.838 67.998 68.868 -0.053 0.000 0.864 85 T HN 0.792 nan 8.240 nan 0.000 0.455 86 E N 1.239 121.425 120.200 -0.023 0.000 2.058 86 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 86 E C 2.516 179.111 176.600 -0.008 0.000 0.997 86 E CA 1.457 57.856 56.400 -0.002 0.000 0.801 86 E CB -0.214 29.491 29.700 0.008 0.000 0.746 86 E HN 0.692 nan 8.360 nan 0.000 0.450 87 Q N -0.209 119.579 119.800 -0.020 0.000 2.135 87 Q HA -0.160 4.177 4.340 -0.004 0.000 0.204 87 Q C 2.321 178.298 176.000 -0.038 0.000 0.981 87 Q CA 1.607 57.396 55.803 -0.023 0.000 0.856 87 Q CB 0.039 28.761 28.738 -0.027 0.000 0.902 87 Q HN 0.222 nan 8.270 nan 0.000 0.425 88 V N 1.065 120.938 119.914 -0.068 0.000 2.237 88 V HA -0.311 3.807 4.120 -0.004 0.000 0.245 88 V C 2.332 178.352 176.094 -0.123 0.000 1.046 88 V CA 1.917 64.149 62.300 -0.113 0.000 1.007 88 V CB -1.158 30.567 31.823 -0.164 0.000 0.638 88 V HN 0.428 nan 8.190 nan 0.000 0.445 89 A N -0.308 122.445 122.820 -0.112 0.000 1.948 89 A HA -0.305 4.013 4.320 -0.004 0.000 0.220 89 A C 2.139 179.785 177.584 0.104 0.000 1.177 89 A CA 2.261 54.304 52.037 0.011 0.000 0.636 89 A CB -0.571 18.521 19.000 0.152 0.000 0.815 89 A HN 0.666 nan 8.150 nan 0.000 0.449 90 E N -0.814 119.419 120.200 0.056 0.000 2.150 90 E HA -0.107 4.240 4.350 -0.004 0.000 0.193 90 E C 2.228 178.856 176.600 0.047 0.000 0.985 90 E CA 1.048 57.483 56.400 0.059 0.000 0.814 90 E CB -0.127 29.595 29.700 0.037 0.000 0.752 90 E HN 0.602 nan 8.360 nan 0.000 0.466 91 S N 0.265 115.974 115.700 0.016 0.000 2.387 91 S HA -0.039 4.429 4.470 -0.004 0.000 0.226 91 S C 0.919 175.526 174.600 0.011 0.000 1.026 91 S CA 0.093 58.296 58.200 0.005 0.000 0.972 91 S CB -0.142 63.043 63.200 -0.024 0.000 0.814 91 S HN 0.088 nan 8.310 nan 0.000 0.477 92 I N 1.919 122.499 120.570 0.017 0.000 2.741 92 I HA -0.008 4.160 4.170 -0.004 0.000 0.288 92 I C 1.324 177.479 176.117 0.062 0.000 1.192 92 I CA 0.058 61.378 61.300 0.033 0.000 1.426 92 I CB 0.912 38.966 38.000 0.090 0.000 1.367 92 I HN 0.310 nan 8.210 nan 0.000 0.563 93 A N 5.311 128.115 122.820 -0.027 0.000 2.044 93 A HA 0.509 4.827 4.320 -0.004 0.000 0.213 93 A C 0.953 178.525 177.584 -0.020 0.000 1.169 93 A CA 0.847 52.860 52.037 -0.039 0.000 0.724 93 A CB 0.142 19.043 19.000 -0.166 0.000 0.840 93 A HN 0.870 nan 8.150 nan 0.000 0.463 94 G N -1.121 107.672 108.800 -0.011 0.000 2.368 94 G HA2 0.479 4.437 3.960 -0.004 0.000 0.293 94 G HA3 0.479 4.437 3.960 -0.004 0.000 0.293 94 G C -1.087 173.976 174.900 0.271 0.000 1.467 94 G CA -0.124 45.047 45.100 0.119 0.000 0.804 94 G HN 0.815 nan 8.290 nan 0.000 0.535 95 I N -1.681 119.094 120.570 0.341 0.000 2.740 95 I HA 1.028 5.196 4.170 -0.004 0.000 0.303 95 I C 0.301 176.539 176.117 0.202 0.000 1.044 95 I CA -0.841 60.670 61.300 0.352 0.000 1.064 95 I CB 2.203 40.338 38.000 0.226 0.000 1.249 95 I HN 1.210 nan 8.210 nan 0.000 0.433 96 G N 4.026 112.832 108.800 0.010 0.000 2.578 96 G HA2 0.604 4.561 3.960 -0.004 0.000 0.302 96 G HA3 0.604 4.561 3.960 -0.004 0.000 0.302 96 G C -1.857 172.900 174.900 -0.239 0.000 1.243 96 G CA -0.928 43.947 45.100 -0.376 0.000 0.843 96 G HN 0.637 nan 8.290 nan 0.000 0.486 97 L N -0.101 120.929 121.223 -0.322 0.000 2.388 97 L HA 0.781 5.119 4.340 -0.004 0.000 0.264 97 L C 0.313 177.174 176.870 -0.014 0.000 0.998 97 L CA -0.801 53.943 54.840 -0.160 0.000 0.817 97 L CB 2.513 44.411 42.059 -0.268 0.000 1.338 97 L HN 0.864 nan 8.230 nan 0.000 0.414 98 G N 1.718 110.597 108.800 0.132 0.000 2.519 98 G HA2 0.731 4.689 3.960 -0.004 0.000 0.307 98 G HA3 0.731 4.689 3.960 -0.004 0.000 0.307 98 G C -1.466 173.575 174.900 0.235 0.000 1.266 98 G CA -0.593 44.640 45.100 0.223 0.000 0.970 98 G HN 0.367 nan 8.290 nan 0.000 0.481 99 L N 1.413 122.727 121.223 0.152 0.000 2.265 99 L HA 0.266 4.603 4.340 -0.004 0.000 0.289 99 L C -0.374 176.512 176.870 0.027 0.000 1.033 99 L CA -0.767 54.084 54.840 0.018 0.000 0.814 99 L CB 1.760 43.693 42.059 -0.210 0.000 1.203 99 L HN 0.463 nan 8.230 nan 0.000 0.423 100 D N 5.269 125.706 120.400 0.062 0.000 2.608 100 D HA 0.135 4.772 4.640 -0.004 0.000 0.224 100 D C 0.104 176.445 176.300 0.069 0.000 1.123 100 D CA -0.148 53.908 54.000 0.093 0.000 1.030 100 D CB 0.051 40.954 40.800 0.172 0.000 1.093 100 D HN 0.285 nan 8.370 nan 0.000 0.497 101 L N 1.962 123.200 121.223 0.026 0.000 2.499 101 L HA 0.115 4.452 4.340 -0.004 0.000 0.273 101 L C 0.507 177.512 176.870 0.225 0.000 1.195 101 L CA 0.450 55.357 54.840 0.112 0.000 0.882 101 L CB 0.498 42.645 42.059 0.147 0.000 1.133 101 L HN 0.179 nan 8.230 nan 0.000 0.483 102 T N 4.340 119.059 114.554 0.275 0.000 2.928 102 T HA 0.373 4.720 4.350 -0.004 0.000 0.296 102 T C -0.095 174.669 174.700 0.108 0.000 1.000 102 T CA -0.571 61.659 62.100 0.216 0.000 0.989 102 T CB 1.458 70.343 68.868 0.029 0.000 1.005 102 T HN 0.310 nan 8.240 nan 0.000 0.442 103 L N 3.718 124.970 121.223 0.049 0.000 2.462 103 L HA 0.306 4.643 4.340 -0.004 0.000 0.283 103 L C 1.844 178.608 176.870 -0.176 0.000 1.166 103 L CA -0.408 54.344 54.840 -0.146 0.000 0.964 103 L CB 0.223 42.133 42.059 -0.248 0.000 1.294 103 L HN 0.502 nan 8.230 nan 0.000 0.449 104 R N 1.286 121.644 120.500 -0.236 0.000 2.073 104 R HA -0.125 4.213 4.340 -0.004 0.000 0.229 104 R C 1.490 177.620 176.300 -0.284 0.000 1.120 104 R CA 1.504 57.386 56.100 -0.363 0.000 0.967 104 R CB -0.012 29.858 30.300 -0.716 0.000 0.862 104 R HN 0.538 nan 8.270 nan 0.000 0.436 105 D N -0.361 119.912 120.400 -0.212 0.000 2.104 105 D HA -0.144 4.493 4.640 -0.004 0.000 0.194 105 D C 1.910 178.118 176.300 -0.153 0.000 0.994 105 D CA 1.652 55.556 54.000 -0.159 0.000 0.830 105 D CB -0.292 40.438 40.800 -0.116 0.000 0.959 105 D HN 0.098 nan 8.370 nan 0.000 0.452 106 V N 1.015 120.840 119.914 -0.149 0.000 2.332 106 V HA -0.273 3.844 4.120 -0.004 0.000 0.248 106 V C 2.621 178.614 176.094 -0.168 0.000 1.055 106 V CA 1.839 64.060 62.300 -0.131 0.000 1.038 106 V CB -0.596 31.160 31.823 -0.112 0.000 0.651 106 V HN 0.236 nan 8.190 nan 0.000 0.450 107 Q N -0.371 119.283 119.800 -0.244 0.000 2.079 107 Q HA -0.249 4.089 4.340 -0.004 0.000 0.200 107 Q C 2.012 177.793 176.000 -0.365 0.000 0.974 107 Q CA 1.945 57.516 55.803 -0.386 0.000 0.840 107 Q CB -0.137 28.293 28.738 -0.515 0.000 0.898 107 Q HN 0.621 nan 8.270 nan 0.000 0.430 108 D N 0.313 120.543 120.400 -0.283 0.000 2.149 108 D HA -0.188 4.449 4.640 -0.004 0.000 0.198 108 D C 1.932 178.136 176.300 -0.159 0.000 0.990 108 D CA 1.319 55.190 54.000 -0.215 0.000 0.839 108 D CB -0.122 40.575 40.800 -0.173 0.000 0.948 108 D HN 0.416 nan 8.370 nan 0.000 0.460 109 Q N -0.116 119.598 119.800 -0.143 0.000 2.046 109 Q HA -0.041 4.297 4.340 -0.004 0.000 0.200 109 Q C 2.540 178.474 176.000 -0.110 0.000 0.975 109 Q CA 0.721 56.457 55.803 -0.112 0.000 0.836 109 Q CB -0.073 28.609 28.738 -0.092 0.000 0.896 109 Q HN 0.292 nan 8.270 nan 0.000 0.428 110 L N 0.563 121.727 121.223 -0.097 0.000 2.017 110 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 110 L C 2.255 179.138 176.870 0.022 0.000 1.073 110 L CA 1.332 56.164 54.840 -0.013 0.000 0.745 110 L CB -0.370 41.717 42.059 0.046 0.000 0.894 110 L HN 0.105 nan 8.230 nan 0.000 0.432 111 K N -0.089 120.282 120.400 -0.050 0.000 2.103 111 K HA -0.237 4.081 4.320 -0.004 0.000 0.207 111 K C 2.067 178.685 176.600 0.029 0.000 1.048 111 K CA 1.423 57.747 56.287 0.062 0.000 0.930 111 K CB -0.143 32.332 32.500 -0.042 0.000 0.716 111 K HN 0.292 nan 8.250 nan 0.000 0.444 112 E N 1.259 121.433 120.200 -0.043 0.000 2.110 112 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 112 E C 1.132 177.693 176.600 -0.064 0.000 0.988 112 E CA 1.218 57.588 56.400 -0.051 0.000 0.804 112 E CB 0.223 29.880 29.700 -0.073 0.000 0.745 112 E HN 0.183 nan 8.360 nan 0.000 0.458 113 K N -1.017 119.306 120.400 -0.127 0.000 2.404 113 K HA 0.093 4.411 4.320 -0.004 0.000 0.194 113 K C 0.791 177.350 176.600 -0.070 0.000 1.023 113 K CA 0.451 56.601 56.287 -0.228 0.000 1.094 113 K CB 0.734 32.832 32.500 -0.670 0.000 0.841 113 K HN 0.270 nan 8.250 nan 0.000 0.523 114 G N 2.242 111.076 108.800 0.058 0.000 2.198 114 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.260 114 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.260 114 G C -0.262 174.807 174.900 0.282 0.000 1.025 114 G CA 0.263 45.460 45.100 0.161 0.000 0.769 114 G HN 0.521 nan 8.290 nan 0.000 0.507 115 H N 0.579 119.720 119.070 0.118 0.000 2.508 115 H HA 0.356 4.909 4.556 -0.004 0.000 0.358 115 H C -1.804 173.634 175.328 0.184 0.000 1.212 115 H CA -1.483 54.632 56.048 0.112 0.000 1.356 115 H CB 1.126 30.939 29.762 0.085 0.000 1.525 115 H HN 0.180 nan 8.280 nan 0.000 0.578 116 P HA -0.093 nan 4.420 nan 0.000 0.274 116 P C -0.194 177.307 177.300 0.335 0.000 1.231 116 P CA -0.194 63.004 63.100 0.162 0.000 0.790 116 P CB 0.809 32.543 31.700 0.057 0.000 0.951 117 W N 0.444 121.736 121.300 -0.013 0.000 3.256 117 W HA 0.096 4.755 4.660 -0.002 0.000 0.269 117 W C 1.576 178.073 176.519 -0.037 0.000 1.310 117 W CA 0.122 57.433 57.345 -0.056 0.000 1.673 117 W CB -1.240 28.121 29.460 -0.166 0.000 1.115 117 W HN 0.448 nan 8.180 nan 0.000 0.686 118 E N 0.549 120.869 120.200 0.201 0.000 2.070 118 E HA -0.225 4.123 4.350 -0.004 0.000 0.197 118 E C 2.044 178.733 176.600 0.148 0.000 1.004 118 E CA 1.854 58.338 56.400 0.141 0.000 0.805 118 E CB -0.256 29.500 29.700 0.094 0.000 0.744 118 E HN 0.182 nan 8.360 nan 0.000 0.451 119 R N -0.153 120.426 120.500 0.133 0.000 2.139 119 R HA -0.133 4.204 4.340 -0.004 0.000 0.243 119 R C 2.074 178.476 176.300 0.171 0.000 1.145 119 R CA 1.352 57.530 56.100 0.129 0.000 0.976 119 R CB -0.309 30.038 30.300 0.077 0.000 0.866 119 R HN 0.164 nan 8.270 nan 0.000 0.449 120 A N -0.131 122.771 122.820 0.136 0.000 2.178 120 A HA 0.043 4.360 4.320 -0.004 0.000 0.211 120 A C 1.575 179.327 177.584 0.280 0.000 1.157 120 A CA 0.671 52.782 52.037 0.124 0.000 0.780 120 A CB 0.361 19.322 19.000 -0.064 0.000 0.828 120 A HN -0.024 nan 8.150 nan 0.000 0.476 121 K N -1.384 119.142 120.400 0.210 0.000 2.511 121 K HA 0.276 4.593 4.320 -0.004 0.000 0.209 121 K C 0.799 177.356 176.600 -0.070 0.000 1.301 121 K CA 0.503 56.836 56.287 0.077 0.000 0.967 121 K CB 0.617 33.149 32.500 0.053 0.000 1.109 121 K HN 0.243 nan 8.250 nan 0.000 0.561 122 S N 1.263 116.968 115.700 0.008 0.000 2.578 122 S HA 0.197 4.664 4.470 -0.004 0.000 0.231 122 S C 0.193 174.757 174.600 -0.061 0.000 0.994 122 S CA -0.615 57.560 58.200 -0.042 0.000 0.956 122 S CB -0.049 63.178 63.200 0.045 0.000 0.870 122 S HN 0.245 nan 8.310 nan 0.000 0.494 123 F N 1.489 121.462 119.950 0.039 0.000 2.485 123 F HA 0.418 4.943 4.527 -0.004 0.000 0.327 123 F C 0.107 175.927 175.800 0.033 0.000 1.203 123 F CA -1.264 56.754 58.000 0.029 0.000 1.295 123 F CB -0.001 39.010 39.000 0.019 0.000 1.191 123 F HN -0.126 nan 8.300 nan 0.000 0.588 124 D N 1.205 121.727 120.400 0.204 0.000 2.487 124 D HA 0.288 4.926 4.640 -0.004 0.000 0.243 124 D C 1.203 177.585 176.300 0.136 0.000 1.154 124 D CA 1.592 55.660 54.000 0.113 0.000 0.876 124 D CB 0.774 41.643 40.800 0.114 0.000 1.161 124 D HN 1.024 nan 8.370 nan 0.000 0.478 125 G N 1.955 110.772 108.800 0.029 0.000 2.159 125 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.256 125 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.256 125 G C 1.067 175.927 174.900 -0.066 0.000 0.977 125 G CA 0.508 45.632 45.100 0.040 0.000 0.652 125 G HN 0.704 nan 8.290 nan 0.000 0.531 126 A N -1.185 121.376 122.820 -0.433 0.000 2.209 126 A HA 0.387 4.705 4.320 -0.004 0.000 0.212 126 A C 1.521 178.937 177.584 -0.281 0.000 1.158 126 A CA 1.630 53.203 52.037 -0.773 0.000 0.742 126 A CB -0.064 17.979 19.000 -1.595 0.000 0.790 126 A HN 1.373 nan 8.150 nan 0.000 0.472 127 C N 1.071 120.287 119.300 -0.139 0.000 3.335 127 C HA 0.472 4.929 4.460 -0.004 0.000 0.217 127 C C -2.932 172.075 174.990 0.029 0.000 1.330 127 C CA -2.438 56.560 59.018 -0.033 0.000 1.470 127 C CB -0.451 27.283 27.740 -0.010 0.000 1.806 127 C HN 0.219 nan 8.230 nan 0.000 0.468 128 P HA 0.262 nan 4.420 nan 0.000 0.264 128 P C -0.787 176.633 177.300 0.201 0.000 1.193 128 P CA 0.180 63.317 63.100 0.061 0.000 0.763 128 P CB 0.570 32.217 31.700 -0.088 0.000 0.810 129 L N 3.581 124.973 121.223 0.282 0.000 2.470 129 L HA 0.420 4.757 4.340 -0.004 0.000 0.268 129 L C 0.250 177.221 176.870 0.169 0.000 0.964 129 L CA -0.194 54.790 54.840 0.240 0.000 0.839 129 L CB 1.650 43.811 42.059 0.170 0.000 1.276 129 L HN 0.398 nan 8.230 nan 0.000 0.403 130 T N 0.300 114.825 114.554 -0.049 0.000 2.732 130 T HA 0.439 4.787 4.350 -0.004 0.000 0.287 130 T C 0.245 174.743 174.700 -0.338 0.000 0.993 130 T CA -0.582 61.383 62.100 -0.226 0.000 0.966 130 T CB 0.502 69.090 68.868 -0.466 0.000 1.047 130 T HN 0.694 nan 8.240 nan 0.000 0.527 131 E N -0.083 119.972 120.200 -0.242 0.000 2.409 131 E HA 0.259 4.606 4.350 -0.004 0.000 0.257 131 E C -1.165 175.183 176.600 -0.421 0.000 1.150 131 E CA -0.653 55.639 56.400 -0.181 0.000 0.942 131 E CB 0.222 29.890 29.700 -0.053 0.000 0.979 131 E HN 0.548 nan 8.360 nan 0.000 0.447 132 F N 0.102 120.033 119.950 -0.031 0.000 2.432 132 F HA 0.375 4.900 4.527 -0.003 0.000 0.329 132 F C -0.169 175.613 175.800 -0.030 0.000 1.076 132 F CA -0.919 57.055 58.000 -0.043 0.000 1.018 132 F CB 1.922 40.871 39.000 -0.084 0.000 1.201 132 F HN 0.147 nan 8.300 nan 0.000 0.489 133 V N 2.427 122.428 119.914 0.145 0.000 2.444 133 V HA 0.601 4.719 4.120 -0.004 0.000 0.294 133 V C -0.124 176.024 176.094 0.091 0.000 1.022 133 V CA -1.223 61.126 62.300 0.082 0.000 0.850 133 V CB 1.346 33.183 31.823 0.024 0.000 0.992 133 V HN 0.915 nan 8.190 nan 0.000 0.426 134 A N 4.931 127.795 122.820 0.073 0.000 2.488 134 A HA 0.580 4.897 4.320 -0.004 0.000 0.249 134 A C -0.016 177.584 177.584 0.026 0.000 1.083 134 A CA -0.042 52.031 52.037 0.059 0.000 0.768 134 A CB 0.286 19.321 19.000 0.058 0.000 1.017 134 A HN 1.489 nan 8.150 nan 0.000 0.496 135 V N 0.635 120.555 119.914 0.009 0.000 2.540 135 V HA 0.592 4.710 4.120 -0.004 0.000 0.302 135 V C -0.573 175.470 176.094 -0.085 0.000 1.035 135 V CA -1.172 61.091 62.300 -0.062 0.000 0.873 135 V CB 1.856 33.599 31.823 -0.132 0.000 0.992 135 V HN 0.678 nan 8.190 nan 0.000 0.428 136 N N 4.487 123.135 118.700 -0.086 0.000 2.678 136 N HA 0.457 5.194 4.740 -0.004 0.000 0.231 136 N C -0.581 174.853 175.510 -0.126 0.000 1.038 136 N CA -0.225 52.781 53.050 -0.073 0.000 0.932 136 N CB 0.952 39.416 38.487 -0.039 0.000 1.176 136 N HN 0.781 nan 8.380 nan 0.000 0.511 137 L N 1.931 123.039 121.223 -0.191 0.000 2.407 137 L HA 0.163 4.501 4.340 -0.004 0.000 0.282 137 L C 1.505 178.280 176.870 -0.159 0.000 1.110 137 L CA -0.303 54.364 54.840 -0.289 0.000 0.863 137 L CB 0.644 42.332 42.059 -0.619 0.000 1.207 137 L HN 0.515 nan 8.230 nan 0.000 0.454 138 A N 3.235 125.980 122.820 -0.125 0.000 2.076 138 A HA -0.076 4.241 4.320 -0.004 0.000 0.220 138 A C 1.025 178.578 177.584 -0.053 0.000 1.160 138 A CA 1.508 53.503 52.037 -0.071 0.000 0.653 138 A CB -0.158 18.808 19.000 -0.057 0.000 0.801 138 A HN 0.741 nan 8.150 nan 0.000 0.455 139 S N -3.061 112.597 115.700 -0.070 0.000 2.596 139 S HA 0.434 4.901 4.470 -0.004 0.000 0.270 139 S C 0.055 174.647 174.600 -0.013 0.000 1.155 139 S CA -0.114 58.072 58.200 -0.024 0.000 0.827 139 S CB 1.212 64.408 63.200 -0.007 0.000 1.130 139 S HN 0.212 nan 8.310 nan 0.000 0.467 140 E N 0.429 120.672 120.200 0.072 0.000 2.478 140 E HA -0.119 4.228 4.350 -0.004 0.000 0.198 140 E C 0.681 177.409 176.600 0.214 0.000 1.046 140 E CA 1.213 57.733 56.400 0.201 0.000 0.870 140 E CB -0.039 29.776 29.700 0.191 0.000 0.818 140 E HN 0.739 nan 8.360 nan 0.000 0.527 141 D N -0.523 119.938 120.400 0.101 0.000 2.339 141 D HA -0.071 4.567 4.640 -0.004 0.000 0.217 141 D C 0.983 177.310 176.300 0.045 0.000 1.050 141 D CA 0.026 54.081 54.000 0.092 0.000 0.856 141 D CB 0.049 40.883 40.800 0.056 0.000 0.922 141 D HN 0.193 nan 8.370 nan 0.000 0.518 142 E N 0.195 120.372 120.200 -0.038 0.000 2.265 142 E HA -0.134 4.213 4.350 -0.004 0.000 0.196 142 E C 1.116 177.627 176.600 -0.148 0.000 0.996 142 E CA 0.638 56.959 56.400 -0.131 0.000 0.832 142 E CB -0.193 29.367 29.700 -0.232 0.000 0.756 142 E HN 0.502 nan 8.360 nan 0.000 0.491 143 W N 0.820 122.131 121.300 0.018 0.000 2.424 143 W HA -0.160 4.499 4.660 -0.003 0.000 0.264 143 W C 1.794 178.327 176.519 0.024 0.000 1.229 143 W CA 0.361 57.720 57.345 0.022 0.000 1.208 143 W CB 0.115 29.588 29.460 0.021 0.000 1.127 143 W HN 0.040 nan 8.180 nan 0.000 0.588 144 Q N -0.531 119.385 119.800 0.193 0.000 2.220 144 Q HA 0.257 4.594 4.340 -0.004 0.000 0.205 144 Q C 1.149 177.199 176.000 0.084 0.000 0.865 144 Q CA 0.270 56.149 55.803 0.127 0.000 0.960 144 Q CB 0.567 29.361 28.738 0.094 0.000 1.097 144 Q HN 0.122 nan 8.270 nan 0.000 0.493 145 A N -0.096 122.762 122.820 0.063 0.000 2.594 145 A HA 0.346 4.664 4.320 -0.004 0.000 0.287 145 A C -0.143 177.461 177.584 0.033 0.000 1.227 145 A CA -0.347 51.710 52.037 0.033 0.000 0.952 145 A CB 0.108 19.107 19.000 -0.002 0.000 1.161 145 A HN 0.224 nan 8.150 nan 0.000 0.524 146 I N 1.040 121.651 120.570 0.069 0.000 2.325 146 I HA 0.460 4.627 4.170 -0.004 0.000 0.291 146 I C 0.809 176.976 176.117 0.082 0.000 1.019 146 I CA -0.260 61.084 61.300 0.072 0.000 1.302 146 I CB 1.616 39.684 38.000 0.114 0.000 1.401 146 I HN 0.254 nan 8.210 nan 0.000 0.485 147 G N 6.895 115.728 108.800 0.054 0.000 2.432 147 G HA2 0.740 4.698 3.960 -0.004 0.000 0.331 147 G HA3 0.740 4.698 3.960 -0.004 0.000 0.331 147 G C -1.113 173.804 174.900 0.028 0.000 1.170 147 G CA -0.436 44.696 45.100 0.054 0.000 0.943 147 G HN 0.395 nan 8.290 nan 0.000 0.483 148 L N -0.483 120.749 121.223 0.015 0.000 2.422 148 L HA 0.919 5.256 4.340 -0.004 0.000 0.264 148 L C -0.112 176.716 176.870 -0.070 0.000 0.984 148 L CA -1.773 53.047 54.840 -0.033 0.000 0.819 148 L CB 0.802 42.839 42.059 -0.037 0.000 1.330 148 L HN 0.689 nan 8.230 nan 0.000 0.410 149 T N 0.363 114.856 114.554 -0.100 0.000 2.909 149 T HA 0.804 5.151 4.350 -0.004 0.000 0.299 149 T C -1.053 173.532 174.700 -0.192 0.000 1.073 149 T CA -0.585 61.413 62.100 -0.170 0.000 0.999 149 T CB 1.946 70.742 68.868 -0.121 0.000 1.098 149 T HN 0.824 nan 8.240 nan 0.000 0.477 150 L N 1.577 122.624 121.223 -0.295 0.000 2.356 150 L HA 0.662 5.000 4.340 -0.004 0.000 0.277 150 L C -0.647 176.040 176.870 -0.305 0.000 0.996 150 L CA -0.328 54.354 54.840 -0.262 0.000 0.822 150 L CB 1.651 43.538 42.059 -0.286 0.000 1.256 150 L HN 0.867 nan 8.230 nan 0.000 0.413 151 E N 3.897 123.981 120.200 -0.193 0.000 2.207 151 E HA 0.507 4.854 4.350 -0.004 0.000 0.270 151 E C -1.264 175.244 176.600 -0.153 0.000 0.927 151 E CA -0.913 55.395 56.400 -0.154 0.000 0.799 151 E CB 2.168 31.828 29.700 -0.067 0.000 1.172 151 E HN 0.363 nan 8.360 nan 0.000 0.404 152 K N 2.232 122.551 120.400 -0.135 0.000 2.471 152 K HA 0.199 4.517 4.320 -0.004 0.000 0.252 152 K C -0.882 175.688 176.600 -0.051 0.000 0.938 152 K CA -0.562 55.652 56.287 -0.121 0.000 0.796 152 K CB 0.749 33.136 32.500 -0.189 0.000 1.161 152 K HN 0.478 nan 8.250 nan 0.000 0.425 153 N N 2.806 121.490 118.700 -0.027 0.000 2.716 153 N HA -0.222 4.516 4.740 -0.004 0.000 0.250 153 N C 0.507 176.019 175.510 0.002 0.000 1.033 153 N CA 1.636 54.683 53.050 -0.005 0.000 0.727 153 N CB -1.345 37.140 38.487 -0.002 0.000 0.950 153 N HN 1.105 nan 8.380 nan 0.000 0.541 154 G N -1.396 107.405 108.800 0.002 0.000 2.179 154 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.260 154 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.260 154 G C -0.210 174.704 174.900 0.024 0.000 0.977 154 G CA 0.717 45.824 45.100 0.012 0.000 0.641 154 G HN 0.598 nan 8.290 nan 0.000 0.533 155 Q N -1.001 118.813 119.800 0.024 0.000 2.394 155 Q HA 0.589 4.927 4.340 -0.004 0.000 0.273 155 Q C -0.352 175.699 176.000 0.085 0.000 1.089 155 Q CA -1.245 54.597 55.803 0.065 0.000 0.812 155 Q CB 2.095 30.869 28.738 0.061 0.000 1.353 155 Q HN 0.314 nan 8.270 nan 0.000 0.438 156 F N 2.015 121.949 119.950 -0.026 0.000 2.604 156 F HA -0.182 4.343 4.527 -0.004 0.000 0.393 156 F C 0.913 176.691 175.800 -0.036 0.000 1.043 156 F CA 1.031 59.014 58.000 -0.029 0.000 1.227 156 F CB 0.615 39.605 39.000 -0.017 0.000 1.016 156 F HN 0.622 nan 8.300 nan 0.000 0.556 157 Q N 2.950 122.483 119.800 -0.445 0.000 2.620 157 Q HA 0.271 4.609 4.340 -0.004 0.000 0.232 157 Q C -0.852 174.903 176.000 -0.409 0.000 0.836 157 Q CA 0.841 56.485 55.803 -0.264 0.000 0.938 157 Q CB 0.454 29.017 28.738 -0.292 0.000 1.242 157 Q HN 0.789 nan 8.270 nan 0.000 0.624 158 Q N 0.172 119.552 119.800 -0.700 0.000 2.359 158 Q HA 0.526 4.863 4.340 -0.004 0.000 0.274 158 Q C -1.687 173.909 176.000 -0.675 0.000 1.074 158 Q CA -0.576 54.929 55.803 -0.496 0.000 0.810 158 Q CB 2.833 31.417 28.738 -0.257 0.000 1.342 158 Q HN 0.109 nan 8.270 nan 0.000 0.427 159 Q N 0.456 120.052 119.800 -0.340 0.000 2.309 159 Q HA 0.732 5.070 4.340 -0.004 0.000 0.273 159 Q C -1.583 174.409 176.000 -0.013 0.000 1.040 159 Q CA -0.490 55.234 55.803 -0.132 0.000 0.834 159 Q CB 2.158 30.989 28.738 0.156 0.000 1.345 159 Q HN 0.821 nan 8.270 nan 0.000 0.414 160 G N 0.700 109.490 108.800 -0.016 0.000 2.649 160 G HA2 0.629 4.586 3.960 -0.004 0.000 0.290 160 G HA3 0.629 4.586 3.960 -0.004 0.000 0.290 160 G C -1.736 173.246 174.900 0.135 0.000 1.426 160 G CA -0.199 44.932 45.100 0.051 0.000 0.794 160 G HN 0.563 nan 8.290 nan 0.000 0.483 161 S N -1.577 114.276 115.700 0.255 0.000 2.546 161 S HA 0.525 4.992 4.470 -0.004 0.000 0.274 161 S C 1.300 176.048 174.600 0.247 0.000 1.121 161 S CA 0.625 58.947 58.200 0.203 0.000 0.887 161 S CB 1.626 64.909 63.200 0.137 0.000 1.094 161 S HN 1.722 nan 8.310 nan 0.000 0.474 162 S N 2.844 118.654 115.700 0.183 0.000 2.500 162 S HA -0.006 4.462 4.470 -0.004 0.000 0.239 162 S C 1.833 176.470 174.600 0.062 0.000 0.989 162 S CA 0.795 59.076 58.200 0.136 0.000 0.951 162 S CB -0.709 62.585 63.200 0.157 0.000 0.759 162 S HN 1.209 nan 8.310 nan 0.000 0.523 163 A N 0.955 123.820 122.820 0.074 0.000 2.178 163 A HA 0.090 4.407 4.320 -0.004 0.000 0.218 163 A C 1.097 178.686 177.584 0.009 0.000 1.157 163 A CA 0.566 52.629 52.037 0.042 0.000 0.689 163 A CB -0.246 18.785 19.000 0.051 0.000 0.787 163 A HN 0.710 nan 8.150 nan 0.000 0.465 167 F N 2.399 122.303 119.950 -0.077 0.000 2.434 167 F HA 0.489 5.014 4.527 -0.003 0.000 0.367 167 F C -2.333 173.428 175.800 -0.064 0.000 1.093 167 F CA -1.897 56.069 58.000 -0.058 0.000 1.085 167 F CB 1.072 40.051 39.000 -0.035 0.000 1.322 167 F HN -0.311 nan 8.300 nan 0.000 0.452 168 P HA 0.129 nan 4.420 nan 0.000 0.269 168 P C 1.298 178.611 177.300 0.021 0.000 1.217 168 P CA 0.021 63.135 63.100 0.022 0.000 0.783 168 P CB 1.013 32.721 31.700 0.013 0.000 0.898 169 I N 0.431 121.003 120.570 0.003 0.000 2.113 169 I HA -0.347 3.821 4.170 -0.004 0.000 0.242 169 I C 2.050 178.059 176.117 -0.180 0.000 1.057 169 I CA 1.858 63.115 61.300 -0.071 0.000 1.314 169 I CB -0.599 37.355 38.000 -0.076 0.000 1.022 169 I HN 0.367 nan 8.210 nan 0.000 0.408 170 L N 0.140 121.209 121.223 -0.258 0.000 2.005 170 L HA -0.096 4.241 4.340 -0.004 0.000 0.207 170 L C -0.234 176.560 176.870 -0.126 0.000 1.072 170 L CA 1.128 55.802 54.840 -0.278 0.000 0.744 170 L CB -2.331 39.519 42.059 -0.348 0.000 0.895 170 L HN 0.223 nan 8.230 nan 0.000 0.433 171 P HA -0.173 nan 4.420 nan 0.000 0.219 171 P C 1.872 179.200 177.300 0.046 0.000 1.150 171 P CA 1.058 64.165 63.100 0.012 0.000 0.814 171 P CB 0.039 31.770 31.700 0.051 0.000 0.787 172 L N 0.085 121.342 121.223 0.056 0.000 1.971 172 L HA -0.166 4.172 4.340 -0.004 0.000 0.215 172 L C 2.480 179.351 176.870 0.002 0.000 1.072 172 L CA 1.932 56.801 54.840 0.048 0.000 0.758 172 L CB -1.432 40.664 42.059 0.061 0.000 0.889 172 L HN -0.192 nan 8.230 nan 0.000 0.433 173 I N -0.482 120.064 120.570 -0.041 0.000 2.252 173 I HA -0.271 3.896 4.170 -0.004 0.000 0.245 173 I C 2.613 178.694 176.117 -0.061 0.000 1.102 173 I CA 1.099 62.362 61.300 -0.060 0.000 1.385 173 I CB -0.695 37.242 38.000 -0.105 0.000 1.064 173 I HN 0.401 nan 8.210 nan 0.000 0.414 174 A N 0.051 122.835 122.820 -0.060 0.000 1.884 174 A HA -0.276 4.041 4.320 -0.004 0.000 0.219 174 A C 1.526 179.079 177.584 -0.051 0.000 1.197 174 A CA 1.601 53.605 52.037 -0.055 0.000 0.637 174 A CB -1.019 17.959 19.000 -0.037 0.000 0.827 174 A HN 0.513 nan 8.150 nan 0.000 0.450 178 E N 1.535 121.442 120.200 -0.490 0.000 2.204 178 E HA -0.063 4.285 4.350 -0.004 0.000 0.195 178 E C 1.178 177.264 176.600 -0.858 0.000 0.990 178 E CA 1.423 57.412 56.400 -0.686 0.000 0.821 178 E CB -0.224 28.920 29.700 -0.926 0.000 0.750 178 E HN 0.756 nan 8.360 nan 0.000 0.477 179 H N -1.621 117.083 119.070 -0.609 0.000 2.501 179 H HA 0.184 4.737 4.556 -0.006 0.000 0.281 179 H C 0.203 175.032 175.328 -0.832 0.000 0.988 179 H CA 0.228 55.749 56.048 -0.878 0.000 1.232 179 H CB 0.308 29.262 29.762 -1.348 0.000 1.455 179 H HN 0.001 nan 8.280 nan 0.000 0.501 180 F N 1.291 121.220 119.950 -0.035 0.000 2.445 180 F HA 0.367 4.890 4.527 -0.006 0.000 0.348 180 F C 0.534 176.295 175.800 -0.066 0.000 1.125 180 F CA -0.898 57.075 58.000 -0.045 0.000 0.983 180 F CB 1.468 40.442 39.000 -0.044 0.000 1.198 180 F HN -0.253 nan 8.300 nan 0.000 0.436 181 S N 3.908 119.654 115.700 0.076 0.000 2.563 181 S HA 0.206 4.674 4.470 -0.004 0.000 0.294 181 S C -0.065 174.561 174.600 0.043 0.000 1.279 181 S CA -0.257 57.959 58.200 0.026 0.000 1.069 181 S CB 0.110 63.319 63.200 0.016 0.000 0.828 181 S HN 0.398 nan 8.310 nan 0.000 0.497 182 L N 3.781 125.013 121.223 0.014 0.000 2.309 182 L HA 0.501 4.839 4.340 -0.004 0.000 0.282 182 L C -0.002 176.866 176.870 -0.003 0.000 1.036 182 L CA -0.796 54.047 54.840 0.006 0.000 0.806 182 L CB 1.080 43.134 42.059 -0.009 0.000 1.220 182 L HN 0.496 nan 8.230 nan 0.000 0.429 183 Q N 2.955 122.754 119.800 -0.001 0.000 2.297 183 Q HA 0.494 4.832 4.340 -0.004 0.000 0.268 183 Q C -2.483 173.522 176.000 0.009 0.000 1.045 183 Q CA -1.790 54.015 55.803 0.004 0.000 0.861 183 Q CB 1.406 30.148 28.738 0.006 0.000 1.344 183 Q HN 0.292 nan 8.270 nan 0.000 0.452 184 P HA 0.110 nan 4.420 nan 0.000 0.265 184 P C 0.302 177.658 177.300 0.093 0.000 1.193 184 P CA 1.056 64.195 63.100 0.066 0.000 0.765 184 P CB 0.590 32.332 31.700 0.071 0.000 0.823 185 G N 1.827 110.700 108.800 0.121 0.000 2.232 185 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.226 185 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.226 185 G C 0.011 174.903 174.900 -0.013 0.000 0.996 185 G CA -0.358 44.804 45.100 0.104 0.000 0.626 185 G HN 0.491 nan 8.290 nan 0.000 0.509 186 D N 0.455 120.837 120.400 -0.031 0.000 2.399 186 D HA 0.491 5.128 4.640 -0.004 0.000 0.241 186 D C 0.498 176.740 176.300 -0.096 0.000 1.133 186 D CA 0.263 54.234 54.000 -0.049 0.000 0.890 186 D CB 1.799 42.577 40.800 -0.037 0.000 1.201 186 D HN 0.225 nan 8.370 nan 0.000 0.432 187 V N 2.652 122.527 119.914 -0.066 0.000 2.715 187 V HA 0.398 4.516 4.120 -0.004 0.000 0.310 187 V C -0.112 175.971 176.094 -0.018 0.000 1.054 187 V CA -0.855 61.413 62.300 -0.054 0.000 0.928 187 V CB 2.090 33.939 31.823 0.044 0.000 1.007 187 V HN 0.327 nan 8.190 nan 0.000 0.437 188 I N 4.501 125.074 120.570 0.005 0.000 2.433 188 I HA 0.486 4.654 4.170 -0.004 0.000 0.292 188 I C -0.414 175.730 176.117 0.045 0.000 1.001 188 I CA -0.556 60.745 61.300 0.001 0.000 1.119 188 I CB 1.679 39.670 38.000 -0.014 0.000 1.289 188 I HN 0.356 nan 8.210 nan 0.000 0.438 189 L N 5.308 126.539 121.223 0.014 0.000 2.296 189 L HA 0.393 4.731 4.340 -0.004 0.000 0.286 189 L C 1.006 177.905 176.870 0.049 0.000 1.023 189 L CA -0.312 54.557 54.840 0.049 0.000 0.812 189 L CB 1.821 43.908 42.059 0.047 0.000 1.223 189 L HN 0.714 nan 8.230 nan 0.000 0.421 190 T N -1.673 112.947 114.554 0.109 0.000 3.145 190 T HA 0.479 4.827 4.350 -0.004 0.000 0.255 190 T C 0.588 175.427 174.700 0.231 0.000 1.039 190 T CA 0.010 62.192 62.100 0.137 0.000 0.928 190 T CB 0.238 69.193 68.868 0.145 0.000 1.029 190 T HN 0.931 nan 8.240 nan 0.000 0.554 191 G N 0.173 109.116 108.800 0.239 0.000 2.617 191 G HA2 0.158 4.116 3.960 -0.004 0.000 0.686 191 G HA3 0.158 4.116 3.960 -0.004 0.000 0.686 191 G C -0.652 174.406 174.900 0.264 0.000 1.214 191 G CA -0.528 44.770 45.100 0.331 0.000 0.796 191 G HN 0.473 nan 8.290 nan 0.000 0.654 192 T N 2.767 117.377 114.554 0.094 0.000 2.859 192 T HA 0.806 5.153 4.350 -0.004 0.000 0.281 192 T C -1.910 172.490 174.700 -0.500 0.000 1.005 192 T CA -1.260 60.705 62.100 -0.224 0.000 1.025 192 T CB 1.737 70.447 68.868 -0.263 0.000 0.977 192 T HN 0.493 nan 8.240 nan 0.000 0.458 193 P HA 0.407 nan 4.420 nan 0.000 0.302 193 P C -0.789 176.363 177.300 -0.245 0.000 1.307 193 P CA -0.532 62.143 63.100 -0.708 0.000 0.754 193 P CB 0.152 31.458 31.700 -0.656 0.000 1.298 194 A N -1.148 121.659 122.820 -0.023 0.000 2.429 194 A HA 0.433 4.750 4.320 -0.004 0.000 0.242 194 A C 1.220 178.829 177.584 0.043 0.000 1.088 194 A CA 0.810 52.904 52.037 0.096 0.000 0.784 194 A CB -1.563 17.523 19.000 0.143 0.000 1.038 194 A HN 0.863 nan 8.150 nan 0.000 0.501 195 G N -1.447 107.410 108.800 0.095 0.000 2.148 195 G HA2 0.026 3.984 3.960 -0.004 0.000 0.203 195 G HA3 0.026 3.984 3.960 -0.004 0.000 0.203 195 G C 0.418 175.365 174.900 0.077 0.000 0.993 195 G CA 0.410 45.565 45.100 0.092 0.000 0.661 195 G HN 2.256 nan 8.290 nan 0.000 0.518 196 V N -0.730 119.192 119.914 0.013 0.000 3.139 196 V HA 0.807 4.925 4.120 -0.004 0.000 0.307 196 V C 0.843 176.741 176.094 -0.327 0.000 1.095 196 V CA 0.899 63.098 62.300 -0.168 0.000 1.160 196 V CB 1.616 33.427 31.823 -0.020 0.000 1.003 196 V HN 2.001 nan 8.190 nan 0.000 0.489 197 G N 2.370 110.612 108.800 -0.929 0.000 2.368 197 G HA2 0.539 4.496 3.960 -0.004 0.000 0.293 197 G HA3 0.539 4.496 3.960 -0.004 0.000 0.293 197 G C -3.520 170.657 174.900 -1.204 0.000 1.467 197 G CA -0.540 43.999 45.100 -0.935 0.000 0.804 197 G HN 0.763 nan 8.290 nan 0.000 0.535 198 P HA 0.477 nan 4.420 nan 0.000 0.274 198 P C -0.524 176.717 177.300 -0.097 0.000 1.231 198 P CA -0.247 62.663 63.100 -0.318 0.000 0.790 198 P CB 1.375 33.008 31.700 -0.112 0.000 0.951 199 L N 1.862 123.075 121.223 -0.018 0.000 2.346 199 L HA 0.469 4.807 4.340 -0.004 0.000 0.274 199 L C 0.518 177.394 176.870 0.010 0.000 1.007 199 L CA -0.645 54.207 54.840 0.020 0.000 0.818 199 L CB 1.648 43.722 42.059 0.025 0.000 1.284 199 L HN 0.242 nan 8.230 nan 0.000 0.424 200 E N 1.806 122.013 120.200 0.012 0.000 2.266 200 E HA 0.324 4.671 4.350 -0.004 0.000 0.268 200 E C -0.784 175.828 176.600 0.020 0.000 0.879 200 E CA -0.882 55.525 56.400 0.011 0.000 0.762 200 E CB 2.643 32.346 29.700 0.006 0.000 1.199 200 E HN 0.137 nan 8.360 nan 0.000 0.422 201 V N 1.859 121.785 119.914 0.021 0.000 2.726 201 V HA 0.061 4.178 4.120 -0.004 0.000 0.304 201 V C 1.617 177.727 176.094 0.025 0.000 1.115 201 V CA 2.275 64.591 62.300 0.027 0.000 1.264 201 V CB -0.010 31.825 31.823 0.019 0.000 0.867 201 V HN 1.052 nan 8.190 nan 0.000 0.498 202 G N 3.633 112.453 108.800 0.033 0.000 2.241 202 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.244 202 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.244 202 G C -0.000 174.918 174.900 0.031 0.000 0.998 202 G CA 0.100 45.217 45.100 0.028 0.000 0.621 202 G HN 0.706 nan 8.290 nan 0.000 0.519 203 D N 1.525 121.944 120.400 0.030 0.000 2.488 203 D HA 0.463 5.101 4.640 -0.004 0.000 0.238 203 D C 0.531 176.858 176.300 0.044 0.000 1.138 203 D CA 0.710 54.723 54.000 0.022 0.000 0.873 203 D CB 1.167 41.969 40.800 0.004 0.000 1.183 203 D HN 0.205 nan 8.370 nan 0.000 0.458 204 S N 1.323 117.043 115.700 0.034 0.000 2.541 204 S HA 0.559 5.026 4.470 -0.004 0.000 0.283 204 S C 0.042 174.661 174.600 0.032 0.000 1.196 204 S CA -0.733 57.503 58.200 0.060 0.000 1.062 204 S CB 0.798 64.024 63.200 0.043 0.000 1.009 204 S HN 0.218 nan 8.310 nan 0.000 0.502 205 L N 2.050 123.325 121.223 0.088 0.000 2.386 205 L HA 0.625 4.962 4.340 -0.004 0.000 0.271 205 L C -0.312 176.627 176.870 0.115 0.000 0.993 205 L CA -0.542 54.311 54.840 0.020 0.000 0.819 205 L CB 2.109 44.096 42.059 -0.120 0.000 1.294 205 L HN 0.581 nan 8.230 nan 0.000 0.414 206 S N 2.047 117.776 115.700 0.049 0.000 2.659 206 S HA 0.818 5.286 4.470 -0.004 0.000 0.312 206 S C -0.782 173.830 174.600 0.021 0.000 1.114 206 S CA -0.374 57.866 58.200 0.065 0.000 1.063 206 S CB 1.450 64.665 63.200 0.025 0.000 0.996 206 S HN 0.693 nan 8.310 nan 0.000 0.478 207 A N 5.030 127.872 122.820 0.036 0.000 2.330 207 A HA 0.818 5.135 4.320 -0.004 0.000 0.327 207 A C -0.725 176.784 177.584 -0.124 0.000 1.155 207 A CA -0.790 51.216 52.037 -0.052 0.000 0.803 207 A CB 0.929 19.894 19.000 -0.059 0.000 1.208 207 A HN 0.789 nan 8.150 nan 0.000 0.477 208 K N 1.411 121.743 120.400 -0.113 0.000 2.378 208 K HA 0.583 4.900 4.320 -0.004 0.000 0.252 208 K C -1.617 174.923 176.600 -0.101 0.000 0.931 208 K CA -0.739 55.485 56.287 -0.106 0.000 0.794 208 K CB 2.473 34.933 32.500 -0.066 0.000 1.181 208 K HN 0.473 nan 8.250 nan 0.000 0.425 209 L N 1.261 122.421 121.223 -0.104 0.000 2.317 209 L HA 0.481 4.818 4.340 -0.004 0.000 0.281 209 L C -0.974 175.867 176.870 -0.048 0.000 1.024 209 L CA 0.243 55.037 54.840 -0.077 0.000 0.810 209 L CB 1.799 43.798 42.059 -0.100 0.000 1.240 209 L HN 0.621 nan 8.230 nan 0.000 0.427 210 S N 4.297 119.983 115.700 -0.024 0.000 2.599 210 S HA 0.812 5.279 4.470 -0.004 0.000 0.287 210 S C -1.574 173.021 174.600 -0.009 0.000 1.105 210 S CA -0.542 57.649 58.200 -0.016 0.000 0.899 210 S CB 1.936 65.132 63.200 -0.007 0.000 1.100 210 S HN 0.613 nan 8.310 nan 0.000 0.482 211 L N 2.127 123.338 121.223 -0.020 0.000 2.441 211 L HA 0.560 4.897 4.340 -0.004 0.000 0.270 211 L C -0.062 176.789 176.870 -0.032 0.000 0.973 211 L CA 0.136 54.956 54.840 -0.032 0.000 0.842 211 L CB 0.667 42.691 42.059 -0.059 0.000 1.239 211 L HN 0.705 nan 8.230 nan 0.000 0.406 212 E N 3.057 123.242 120.200 -0.025 0.000 2.883 212 E HA -0.305 4.043 4.350 -0.004 0.000 0.271 212 E C 0.303 176.896 176.600 -0.010 0.000 1.049 212 E CA 1.217 57.605 56.400 -0.020 0.000 0.817 212 E CB -0.838 28.843 29.700 -0.032 0.000 1.407 212 E HN 0.971 nan 8.360 nan 0.000 0.434 213 D N -1.342 119.056 120.400 -0.005 0.000 2.661 213 D HA -0.125 4.513 4.640 -0.004 0.000 0.183 213 D C -0.547 175.750 176.300 -0.006 0.000 0.935 213 D CA 1.028 55.028 54.000 0.000 0.000 1.004 213 D CB -0.883 39.919 40.800 0.003 0.000 1.053 213 D HN 0.269 nan 8.370 nan 0.000 0.459 214 N N 0.505 119.197 118.700 -0.013 0.000 2.444 214 N HA 0.285 5.022 4.740 -0.004 0.000 0.271 214 N C -0.027 175.472 175.510 -0.019 0.000 1.069 214 N CA -0.232 52.808 53.050 -0.016 0.000 0.965 214 N CB 1.556 40.031 38.487 -0.021 0.000 1.092 214 N HN -0.044 nan 8.380 nan 0.000 0.476 215 V N 3.402 123.304 119.914 -0.019 0.000 2.509 215 V HA -0.040 4.078 4.120 -0.004 0.000 0.297 215 V C 1.754 177.828 176.094 -0.033 0.000 1.014 215 V CA 0.310 62.593 62.300 -0.027 0.000 1.127 215 V CB -0.046 31.761 31.823 -0.027 0.000 0.925 215 V HN 0.575 nan 8.190 nan 0.000 0.480 216 L N 5.153 126.352 121.223 -0.041 0.000 2.416 216 L HA 0.374 4.711 4.340 -0.004 0.000 0.216 216 L C 0.229 177.064 176.870 -0.058 0.000 1.098 216 L CA 0.674 55.487 54.840 -0.044 0.000 0.840 216 L CB 0.076 42.109 42.059 -0.042 0.000 0.981 216 L HN 0.449 nan 8.230 nan 0.000 0.462 217 L N -0.782 120.396 121.223 -0.076 0.000 2.666 217 L HA 0.301 4.639 4.340 -0.004 0.000 0.259 217 L C -1.337 175.464 176.870 -0.116 0.000 0.919 217 L CA -0.231 54.545 54.840 -0.106 0.000 0.927 217 L CB 2.453 44.418 42.059 -0.155 0.000 1.423 217 L HN -0.236 nan 8.230 nan 0.000 0.426 218 T N 1.313 115.804 114.554 -0.106 0.000 2.840 218 T HA 0.578 4.925 4.350 -0.004 0.000 0.287 218 T C -0.882 173.758 174.700 -0.100 0.000 0.991 218 T CA -0.365 61.676 62.100 -0.098 0.000 0.964 218 T CB 1.164 70.000 68.868 -0.054 0.000 0.954 218 T HN 0.527 nan 8.240 nan 0.000 0.438 219 C N 3.047 122.271 119.300 -0.126 0.000 2.547 219 C HA 0.798 5.256 4.460 -0.004 0.000 0.313 219 C C -0.615 174.460 174.990 0.143 0.000 1.191 219 C CA -1.130 57.859 59.018 -0.048 0.000 1.474 219 C CB 1.364 28.980 27.740 -0.207 0.000 2.081 219 C HN 0.811 nan 8.230 nan 0.000 0.476 220 D N 0.148 120.662 120.400 0.190 0.000 2.477 220 D HA 0.844 5.482 4.640 -0.004 0.000 0.234 220 D C -0.046 176.393 176.300 0.231 0.000 1.048 220 D CA 0.157 54.291 54.000 0.224 0.000 0.959 220 D CB 2.240 43.105 40.800 0.108 0.000 1.408 220 D HN 1.036 nan 8.370 nan 0.000 0.496 221 G N -1.145 107.820 108.800 0.275 0.000 2.466 221 G HA2 0.456 4.413 3.960 -0.004 0.000 0.291 221 G HA3 0.456 4.413 3.960 -0.004 0.000 0.291 221 G C -1.877 173.183 174.900 0.266 0.000 1.460 221 G CA -0.520 44.651 45.100 0.117 0.000 0.791 221 G HN 0.371 nan 8.290 nan 0.000 0.505 222 V N 0.185 120.156 119.914 0.096 0.000 2.628 222 V HA 0.707 4.824 4.120 -0.004 0.000 0.306 222 V C -0.118 176.096 176.094 0.200 0.000 1.045 222 V CA -0.669 61.716 62.300 0.141 0.000 0.905 222 V CB 1.792 33.645 31.823 0.050 0.000 0.997 222 V HN 0.769 nan 8.190 nan 0.000 0.436 223 V N 8.028 128.067 119.914 0.208 0.000 2.508 223 V HA 0.407 4.525 4.120 -0.004 0.000 0.281 223 V C 0.359 176.508 176.094 0.092 0.000 1.041 223 V CA -0.160 62.249 62.300 0.181 0.000 1.016 223 V CB 0.352 32.245 31.823 0.117 0.000 0.984 223 V HN 0.841 nan 8.190 nan 0.000 0.478 224 I N 0.000 120.619 120.570 0.082 0.000 2.984 224 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 224 I CA 0.000 61.327 61.300 0.044 0.000 1.566 224 I CB 0.000 38.022 38.000 0.037 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494