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 1izl_1_V DATA FIRST_RESID 2 DATA SEQUENCE ELTPEVLTVP LNSEGKTITL TEKQYLEGKR LFQYACASCH VGGITKTNPS DATA SEQUENCE LDLRTETLAL ATPPRDNIEG LVDYMKNPTT YDGEQEIAEV HPSLRSADIF DATA SEQUENCE PKMRNLTEKD LVAIAGHILV EPKILGDKW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.583 176.600 -0.029 0.000 1.382 2 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 L N 1.383 122.585 121.223 -0.036 0.000 2.268 3 L HA 1.004 5.344 4.340 0.000 0.000 0.289 3 L C 0.941 177.782 176.870 -0.048 0.000 1.064 3 L CA 0.346 55.147 54.840 -0.065 0.000 0.824 3 L CB 0.058 42.066 42.059 -0.086 0.000 1.202 3 L HN 1.377 nan 8.230 nan 0.000 0.433 4 T N 2.084 116.609 114.554 -0.048 0.000 2.912 4 T HA 0.703 5.053 4.350 0.000 0.000 0.280 4 T C -0.101 174.576 174.700 -0.038 0.000 0.989 4 T CA -0.641 61.438 62.100 -0.035 0.000 0.995 4 T CB 0.326 69.177 68.868 -0.028 0.000 1.077 4 T HN 0.616 nan 8.240 nan 0.000 0.531 5 P HA 0.339 nan 4.420 nan 0.000 0.237 5 P C 1.233 178.517 177.300 -0.026 0.000 1.178 5 P CA 1.781 64.867 63.100 -0.024 0.000 0.766 5 P CB -0.472 31.219 31.700 -0.015 0.000 0.876 6 E N -1.219 118.964 120.200 -0.028 0.000 2.190 6 E HA 0.254 4.605 4.350 0.000 0.000 0.191 6 E C 2.191 178.770 176.600 -0.035 0.000 0.978 6 E CA 1.191 57.575 56.400 -0.027 0.000 0.839 6 E CB -1.359 28.327 29.700 -0.022 0.000 0.787 6 E HN 0.372 nan 8.360 nan 0.000 0.473 7 V N 0.655 120.541 119.914 -0.046 0.000 2.323 7 V HA 0.278 4.398 4.120 0.000 0.000 0.244 7 V C 2.844 178.896 176.094 -0.070 0.000 1.041 7 V CA 2.562 64.826 62.300 -0.061 0.000 1.025 7 V CB -0.891 30.883 31.823 -0.082 0.000 0.656 7 V HN 0.811 nan 8.190 nan 0.000 0.451 8 L N 0.496 121.673 121.223 -0.076 0.000 2.682 8 L HA 0.678 5.018 4.340 0.000 0.000 0.240 8 L C 1.603 178.452 176.870 -0.034 0.000 1.178 8 L CA 1.319 56.118 54.840 -0.067 0.000 0.970 8 L CB -2.207 39.808 42.059 -0.074 0.000 1.179 8 L HN 0.724 nan 8.230 nan 0.000 0.435 9 T N -0.501 114.034 114.554 -0.031 0.000 3.783 9 T HA 0.634 4.984 4.350 0.000 0.000 0.262 9 T C 0.527 175.215 174.700 -0.020 0.000 1.381 9 T CA 0.306 62.394 62.100 -0.021 0.000 1.155 9 T CB -1.038 67.817 68.868 -0.020 0.000 1.256 9 T HN 1.457 nan 8.240 nan 0.000 0.807 10 V N 2.527 122.430 119.914 -0.017 0.000 2.763 10 V HA 0.452 4.572 4.120 0.000 0.000 0.306 10 V C -1.692 174.393 176.094 -0.015 0.000 1.059 10 V CA -1.768 60.522 62.300 -0.017 0.000 1.138 10 V CB 0.278 32.095 31.823 -0.011 0.000 0.940 10 V HN 0.464 nan 8.190 nan 0.000 0.489 11 P HA 0.334 nan 4.420 nan 0.000 0.271 11 P C 0.138 177.430 177.300 -0.013 0.000 1.216 11 P CA 0.650 63.741 63.100 -0.016 0.000 0.776 11 P CB 1.183 32.871 31.700 -0.020 0.000 0.881 12 L N -0.415 120.802 121.223 -0.010 0.000 2.769 12 L HA 0.423 4.763 4.340 0.000 0.000 0.240 12 L C 0.927 177.792 176.870 -0.008 0.000 1.163 12 L CA 0.882 55.718 54.840 -0.008 0.000 0.962 12 L CB -1.530 40.526 42.059 -0.005 0.000 1.258 12 L HN 0.869 nan 8.230 nan 0.000 0.513 13 N N -3.301 115.393 118.700 -0.011 0.000 3.545 13 N HA 0.618 5.358 4.740 0.000 0.000 0.227 13 N C 0.714 176.217 175.510 -0.013 0.000 1.380 13 N CA 0.435 53.478 53.050 -0.010 0.000 0.892 13 N CB 0.116 38.599 38.487 -0.008 0.000 1.441 13 N HN 1.040 nan 8.380 nan 0.000 0.497 14 S N -1.372 114.321 115.700 -0.013 0.000 2.603 14 S HA 0.392 4.862 4.470 0.000 0.000 0.220 14 S C 1.750 176.343 174.600 -0.012 0.000 0.967 14 S CA 2.010 60.201 58.200 -0.014 0.000 0.920 14 S CB -0.559 62.633 63.200 -0.014 0.000 0.773 14 S HN 1.401 nan 8.310 nan 0.000 0.529 15 E N 0.514 120.708 120.200 -0.011 0.000 2.021 15 E HA 0.378 4.728 4.350 0.000 0.000 0.189 15 E C 1.509 178.103 176.600 -0.010 0.000 0.980 15 E CA 1.103 57.497 56.400 -0.009 0.000 0.803 15 E CB -0.818 28.878 29.700 -0.008 0.000 0.766 15 E HN 1.217 nan 8.360 nan 0.000 0.449 16 G N -2.426 106.368 108.800 -0.010 0.000 4.541 16 G HA2 0.404 4.364 3.960 0.000 0.000 0.221 16 G HA3 0.404 4.364 3.960 0.000 0.000 0.221 16 G C 0.663 175.557 174.900 -0.010 0.000 0.774 16 G CA 0.846 45.939 45.100 -0.010 0.000 1.044 16 G HN 0.813 nan 8.290 nan 0.000 0.768 17 K N -0.312 120.083 120.400 -0.009 0.000 2.273 17 K HA 0.996 5.316 4.320 0.000 0.000 0.240 17 K C 0.381 176.976 176.600 -0.009 0.000 1.056 17 K CA 0.838 57.121 56.287 -0.008 0.000 0.910 17 K CB -0.051 32.445 32.500 -0.007 0.000 1.196 17 K HN 1.874 nan 8.250 nan 0.000 0.509 18 T N -1.953 112.596 114.554 -0.008 0.000 3.559 18 T HA 0.606 4.956 4.350 0.000 0.000 0.391 18 T C 0.145 174.841 174.700 -0.006 0.000 1.522 18 T CA -0.044 62.051 62.100 -0.008 0.000 1.159 18 T CB -0.903 67.959 68.868 -0.010 0.000 1.384 18 T HN 1.886 nan 8.240 nan 0.000 0.475 19 I N 0.173 120.741 120.570 -0.004 0.000 3.846 19 I HA 1.068 5.238 4.170 0.000 0.000 0.233 19 I C 1.087 177.203 176.117 -0.001 0.000 1.435 19 I CA -0.023 61.277 61.300 -0.001 0.000 0.795 19 I CB 0.025 38.026 38.000 0.002 0.000 1.760 19 I HN 1.876 nan 8.210 nan 0.000 0.818 20 T N 0.081 114.636 114.554 0.002 0.000 3.505 20 T HA 0.794 5.144 4.350 0.000 0.000 0.308 20 T C -0.478 174.227 174.700 0.009 0.000 0.767 20 T CA 0.284 62.385 62.100 0.002 0.000 1.194 20 T CB -0.828 68.040 68.868 -0.000 0.000 0.997 20 T HN 2.429 nan 8.240 nan 0.000 0.504 21 L N 0.778 122.010 121.223 0.015 0.000 2.456 21 L HA 1.057 5.397 4.340 0.000 0.000 0.246 21 L C 1.033 177.921 176.870 0.030 0.000 1.238 21 L CA 0.382 55.240 54.840 0.030 0.000 0.826 21 L CB -0.649 41.440 42.059 0.050 0.000 1.150 21 L HN 1.424 nan 8.230 nan 0.000 0.514 22 T N -2.306 112.275 114.554 0.046 0.000 2.910 22 T HA 0.626 4.976 4.350 0.000 0.000 0.287 22 T C 1.049 175.794 174.700 0.075 0.000 1.050 22 T CA 0.671 62.798 62.100 0.045 0.000 1.011 22 T CB 0.300 69.191 68.868 0.037 0.000 1.195 22 T HN 1.485 nan 8.240 nan 0.000 0.540 23 E N -0.446 119.795 120.200 0.067 0.000 2.347 23 E HA 0.198 4.548 4.350 0.000 0.000 0.196 23 E C 2.101 178.771 176.600 0.117 0.000 1.008 23 E CA 1.786 58.246 56.400 0.101 0.000 0.852 23 E CB -1.149 28.593 29.700 0.069 0.000 0.783 23 E HN 0.909 nan 8.360 nan 0.000 0.505 24 K N -0.785 119.662 120.400 0.079 0.000 2.262 24 K HA 0.267 4.587 4.320 0.000 0.000 0.200 24 K C 2.480 179.114 176.600 0.055 0.000 1.049 24 K CA 1.350 57.671 56.287 0.057 0.000 0.979 24 K CB -0.843 31.678 32.500 0.036 0.000 0.773 24 K HN 0.635 nan 8.250 nan 0.000 0.474 25 Q N -0.742 119.104 119.800 0.076 0.000 2.096 25 Q HA -0.003 4.337 4.340 0.000 0.000 0.197 25 Q C 2.093 178.153 176.000 0.101 0.000 0.964 25 Q CA 1.576 57.422 55.803 0.072 0.000 0.838 25 Q CB -0.977 27.804 28.738 0.073 0.000 0.906 25 Q HN 0.840 nan 8.270 nan 0.000 0.444 26 Y N 0.840 121.157 120.300 0.029 0.000 2.293 26 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 26 Y C 2.451 178.374 175.900 0.039 0.000 1.137 26 Y CA 1.931 60.065 58.100 0.058 0.000 1.202 26 Y CB -0.325 38.176 38.460 0.069 0.000 0.990 26 Y HN 0.333 nan 8.280 nan 0.000 0.537 27 L N -0.107 121.077 121.223 -0.064 0.000 2.313 27 L HA 0.136 4.476 4.340 0.000 0.000 0.214 27 L C 2.140 178.916 176.870 -0.158 0.000 1.119 27 L CA 2.151 56.898 54.840 -0.156 0.000 0.809 27 L CB -2.181 39.864 42.059 -0.023 0.000 0.933 27 L HN 0.494 nan 8.230 nan 0.000 0.449 28 E N -0.090 120.047 120.200 -0.105 0.000 2.076 28 E HA 0.097 4.447 4.350 0.000 0.000 0.190 28 E C 2.493 179.013 176.600 -0.134 0.000 0.979 28 E CA 1.128 57.475 56.400 -0.088 0.000 0.807 28 E CB -1.049 28.628 29.700 -0.038 0.000 0.761 28 E HN 0.723 nan 8.360 nan 0.000 0.454 29 G N -0.140 108.554 108.800 -0.177 0.000 2.623 29 G HA2 0.117 4.077 3.960 0.000 0.000 0.214 29 G HA3 0.117 4.077 3.960 0.000 0.000 0.214 29 G C 1.851 176.417 174.900 -0.557 0.000 1.138 29 G CA 1.402 46.362 45.100 -0.233 0.000 0.794 29 G HN 0.758 nan 8.290 nan 0.000 0.535 30 K N 0.021 120.001 120.400 -0.699 0.000 2.366 30 K HA 0.294 4.614 4.320 0.000 0.000 0.198 30 K C 2.349 178.738 176.600 -0.353 0.000 1.044 30 K CA 1.456 57.241 56.287 -0.837 0.000 0.973 30 K CB -0.648 31.486 32.500 -0.609 0.000 0.767 30 K HN 0.506 nan 8.250 nan 0.000 0.475 31 R N -0.522 119.838 120.500 -0.235 0.000 2.308 31 R HA 0.615 4.955 4.340 0.000 0.000 0.202 31 R C 2.520 178.773 176.300 -0.079 0.000 0.898 31 R CA 1.102 57.129 56.100 -0.122 0.000 1.046 31 R CB -1.152 29.091 30.300 -0.094 0.000 1.026 31 R HN 0.709 nan 8.270 nan 0.000 0.512 32 L N -2.063 119.116 121.223 -0.074 0.000 2.357 32 L HA 0.492 4.832 4.340 0.000 0.000 0.211 32 L C 2.276 179.178 176.870 0.053 0.000 1.075 32 L CA 1.165 55.998 54.840 -0.012 0.000 0.830 32 L CB -0.923 41.134 42.059 -0.002 0.000 0.996 32 L HN 0.447 nan 8.230 nan 0.000 0.467 33 F N 1.011 120.891 119.950 -0.117 0.000 2.743 33 F HA 0.287 4.814 4.527 0.000 0.000 0.297 33 F C 2.211 178.011 175.800 0.000 0.000 1.131 33 F CA 1.531 59.508 58.000 -0.037 0.000 1.426 33 F CB -0.110 38.893 39.000 0.006 0.000 1.116 33 F HN 0.371 nan 8.300 nan 0.000 0.583 34 Q N -1.399 118.388 119.800 -0.023 0.000 2.217 34 Q HA 0.255 4.595 4.340 0.000 0.000 0.217 34 Q C 1.173 177.133 176.000 -0.065 0.000 0.844 34 Q CA 0.583 56.352 55.803 -0.056 0.000 0.957 34 Q CB -1.533 27.204 28.738 -0.002 0.000 1.127 34 Q HN 0.638 nan 8.270 nan 0.000 0.503 35 Y N -2.690 117.573 120.300 -0.062 0.000 2.453 35 Y HA 0.724 5.274 4.550 0.000 0.000 0.247 35 Y C 1.475 177.344 175.900 -0.052 0.000 1.124 35 Y CA 0.581 58.651 58.100 -0.050 0.000 1.243 35 Y CB 0.550 38.987 38.460 -0.038 0.000 1.213 35 Y HN 0.818 nan 8.280 nan 0.000 0.523 36 A N -2.735 120.045 122.820 -0.068 0.000 2.474 36 A HA 0.498 4.818 4.320 0.000 0.000 0.249 36 A C 0.924 178.458 177.584 -0.084 0.000 0.891 36 A CA 0.890 52.891 52.037 -0.059 0.000 1.135 36 A CB -0.771 18.209 19.000 -0.032 0.000 1.191 36 A HN 1.412 nan 8.150 nan 0.000 0.471 37 C N -1.761 117.441 119.300 -0.163 0.000 4.673 37 C HA 0.699 5.159 4.460 0.000 0.000 0.528 37 C C 1.999 176.842 174.990 -0.246 0.000 1.406 37 C CA 1.184 60.058 59.018 -0.240 0.000 2.438 37 C CB -0.280 27.124 27.740 -0.560 0.000 3.494 37 C HN 0.914 nan 8.230 nan 0.000 0.537 38 A N 0.609 123.275 122.820 -0.256 0.000 2.209 38 A HA 0.390 4.710 4.320 0.000 0.000 0.212 38 A C 2.211 179.745 177.584 -0.083 0.000 1.158 38 A CA 2.155 54.101 52.037 -0.151 0.000 0.742 38 A CB -0.760 18.174 19.000 -0.111 0.000 0.790 38 A HN 1.344 nan 8.150 nan 0.000 0.472 39 S N -1.616 114.035 115.700 -0.082 0.000 2.507 39 S HA 0.125 4.595 4.470 0.000 0.000 0.235 39 S C 1.450 176.003 174.600 -0.078 0.000 0.988 39 S CA 1.491 59.652 58.200 -0.065 0.000 0.944 39 S CB -0.859 62.308 63.200 -0.056 0.000 0.762 39 S HN 1.319 nan 8.310 nan 0.000 0.526 40 C N 0.128 119.360 119.300 -0.113 0.000 3.935 40 C HA 0.559 5.019 4.460 0.000 0.000 0.301 40 C C 0.497 175.243 174.990 -0.408 0.000 1.874 40 C CA -0.288 58.600 59.018 -0.216 0.000 1.723 40 C CB -0.082 27.523 27.740 -0.226 0.000 3.192 40 C HN 0.481 nan 8.230 nan 0.000 0.577 41 H N 0.617 119.650 119.070 -0.061 0.000 2.825 41 H HA 0.392 4.948 4.556 0.000 0.000 0.226 41 H C 0.024 175.326 175.328 -0.044 0.000 1.414 41 H CA 0.454 56.480 56.048 -0.036 0.000 1.198 41 H CB 0.580 30.283 29.762 -0.099 0.000 2.013 41 H HN 0.372 nan 8.280 nan 0.000 0.530 42 V N 0.793 120.726 119.914 0.032 0.000 2.390 42 V HA 0.395 4.515 4.120 0.000 0.000 0.260 42 V C 1.365 177.462 176.094 0.005 0.000 1.043 42 V CA 1.040 63.344 62.300 0.006 0.000 1.047 42 V CB -0.484 31.328 31.823 -0.017 0.000 1.066 42 V HN 0.646 nan 8.190 nan 0.000 0.481 43 G N 3.390 112.190 108.800 0.000 0.000 2.137 43 G HA2 0.190 4.150 3.960 0.000 0.000 0.237 43 G HA3 0.190 4.150 3.960 0.000 0.000 0.237 43 G C 1.480 176.294 174.900 -0.143 0.000 1.002 43 G CA 0.938 45.983 45.100 -0.091 0.000 0.702 43 G HN 2.895 nan 8.290 nan 0.000 0.515 44 G N -2.291 106.565 108.800 0.094 0.000 2.267 44 G HA2 0.104 4.064 3.960 0.000 0.000 0.257 44 G HA3 0.104 4.064 3.960 0.000 0.000 0.257 44 G C 1.629 176.778 174.900 0.415 0.000 0.998 44 G CA 1.578 46.858 45.100 0.301 0.000 0.620 44 G HN 2.283 nan 8.290 nan 0.000 0.529 45 I N 0.067 120.781 120.570 0.241 0.000 3.360 45 I HA 0.910 5.080 4.170 0.000 0.000 0.249 45 I C 1.028 177.278 176.117 0.222 0.000 1.216 45 I CA 1.033 62.479 61.300 0.244 0.000 0.905 45 I CB -0.220 37.851 38.000 0.118 0.000 1.618 45 I HN 1.655 nan 8.210 nan 0.000 0.853 46 T N -0.498 114.127 114.554 0.118 0.000 2.886 46 T HA 0.725 5.076 4.350 0.000 0.000 0.292 46 T C 0.552 175.234 174.700 -0.029 0.000 1.012 46 T CA 0.115 62.219 62.100 0.007 0.000 0.982 46 T CB 0.914 69.810 68.868 0.047 0.000 1.018 46 T HN 1.486 nan 8.240 nan 0.000 0.451 47 K N 0.790 121.135 120.400 -0.090 0.000 2.308 47 K HA 0.640 4.960 4.320 0.000 0.000 0.197 47 K C 1.408 177.981 176.600 -0.045 0.000 1.049 47 K CA 1.480 57.732 56.287 -0.059 0.000 0.991 47 K CB -0.385 32.071 32.500 -0.073 0.000 0.836 47 K HN 1.318 nan 8.250 nan 0.000 0.500 48 T N 0.174 114.694 114.554 -0.056 0.000 3.516 48 T HA 0.531 4.881 4.350 0.000 0.000 0.245 48 T C -0.034 174.658 174.700 -0.014 0.000 1.077 48 T CA 0.466 62.549 62.100 -0.029 0.000 1.222 48 T CB -0.882 67.971 68.868 -0.024 0.000 1.045 48 T HN 0.843 nan 8.240 nan 0.000 0.585 49 N N -0.300 118.397 118.700 -0.004 0.000 2.935 49 N HA 0.826 5.566 4.740 0.000 0.000 0.248 49 N C -2.876 172.645 175.510 0.017 0.000 1.276 49 N CA -0.398 52.658 53.050 0.010 0.000 0.906 49 N CB 0.370 38.869 38.487 0.020 0.000 1.564 49 N HN 0.284 nan 8.380 nan 0.000 0.500 50 P HA 0.763 nan 4.420 nan 0.000 0.238 50 P C 0.547 177.863 177.300 0.027 0.000 1.794 50 P CA 1.313 64.425 63.100 0.019 0.000 1.088 50 P CB -1.098 30.611 31.700 0.014 0.000 1.923 51 S N -0.302 115.421 115.700 0.038 0.000 3.578 51 S HA 0.177 4.647 4.470 0.000 0.000 0.449 51 S C 0.461 175.091 174.600 0.050 0.000 0.853 51 S CA 0.463 58.694 58.200 0.051 0.000 1.348 51 S CB -2.134 61.090 63.200 0.041 0.000 0.907 51 S HN 1.810 nan 8.310 nan 0.000 0.627 52 L N -0.492 120.772 121.223 0.070 0.000 2.732 52 L HA 0.837 5.177 4.340 0.000 0.000 0.246 52 L C 0.359 177.300 176.870 0.118 0.000 1.407 52 L CA 0.791 55.672 54.840 0.068 0.000 0.861 52 L CB -0.606 41.488 42.059 0.058 0.000 1.161 52 L HN 1.437 nan 8.230 nan 0.000 0.510 53 D N -0.603 119.870 120.400 0.121 0.000 2.384 53 D HA 0.735 5.375 4.640 0.000 0.000 0.244 53 D C 1.046 177.392 176.300 0.077 0.000 1.251 53 D CA 0.519 54.638 54.000 0.199 0.000 0.961 53 D CB 1.245 42.197 40.800 0.254 0.000 1.116 53 D HN 1.738 nan 8.370 nan 0.000 0.484 54 L N -0.454 120.838 121.223 0.114 0.000 2.912 54 L HA 0.726 5.066 4.340 0.000 0.000 0.240 54 L C 1.749 178.454 176.870 -0.275 0.000 1.262 54 L CA 0.597 55.427 54.840 -0.017 0.000 1.058 54 L CB -1.869 40.242 42.059 0.088 0.000 1.383 54 L HN 1.015 nan 8.230 nan 0.000 0.512 55 R N -1.296 118.847 120.500 -0.596 0.000 2.774 55 R HA 0.570 4.910 4.340 0.000 0.000 0.269 55 R C 1.450 177.501 176.300 -0.416 0.000 1.068 55 R CA 0.396 55.982 56.100 -0.856 0.000 1.180 55 R CB -1.114 28.573 30.300 -1.022 0.000 1.077 55 R HN 1.279 nan 8.270 nan 0.000 0.513 56 T N -0.769 113.581 114.554 -0.339 0.000 3.227 56 T HA 0.313 4.663 4.350 0.000 0.000 0.257 56 T C 1.527 176.129 174.700 -0.163 0.000 1.162 56 T CA 1.719 63.702 62.100 -0.196 0.000 1.051 56 T CB -0.276 68.506 68.868 -0.143 0.000 0.953 56 T HN 0.976 nan 8.240 nan 0.000 0.535 57 E N -0.538 119.544 120.200 -0.197 0.000 2.511 57 E HA 0.469 4.819 4.350 0.000 0.000 0.209 57 E C 1.913 178.437 176.600 -0.127 0.000 0.986 57 E CA 0.997 57.310 56.400 -0.144 0.000 0.974 57 E CB -0.857 28.756 29.700 -0.146 0.000 1.030 57 E HN 0.655 nan 8.360 nan 0.000 0.490 58 T N -1.084 113.380 114.554 -0.149 0.000 3.034 58 T HA 0.481 4.831 4.350 0.000 0.000 0.248 58 T C 2.330 176.980 174.700 -0.084 0.000 1.040 58 T CA 1.612 63.646 62.100 -0.109 0.000 1.107 58 T CB -0.382 68.416 68.868 -0.117 0.000 0.932 58 T HN 0.789 nan 8.240 nan 0.000 0.474 59 L N 0.952 122.117 121.223 -0.097 0.000 2.179 59 L HA 0.719 5.059 4.340 0.000 0.000 0.208 59 L C 3.006 179.840 176.870 -0.060 0.000 1.096 59 L CA 1.881 56.677 54.840 -0.073 0.000 0.779 59 L CB -1.701 40.309 42.059 -0.081 0.000 0.922 59 L HN 0.626 nan 8.230 nan 0.000 0.443 60 A N -0.447 122.334 122.820 -0.066 0.000 2.119 60 A HA 0.313 4.633 4.320 0.000 0.000 0.217 60 A C 2.214 179.772 177.584 -0.043 0.000 1.153 60 A CA 1.792 53.797 52.037 -0.053 0.000 0.692 60 A CB -0.837 18.129 19.000 -0.056 0.000 0.799 60 A HN 1.471 nan 8.150 nan 0.000 0.458 61 L N -1.781 119.415 121.223 -0.045 0.000 2.592 61 L HA 0.709 5.049 4.340 0.000 0.000 0.227 61 L C 1.399 178.252 176.870 -0.029 0.000 1.127 61 L CA 0.877 55.696 54.840 -0.035 0.000 0.884 61 L CB -2.169 39.868 42.059 -0.037 0.000 1.065 61 L HN 0.643 nan 8.230 nan 0.000 0.457 62 A N -0.652 122.150 122.820 -0.029 0.000 2.292 62 A HA 0.672 4.992 4.320 0.000 0.000 0.265 62 A C 0.814 178.387 177.584 -0.018 0.000 1.133 62 A CA 0.613 52.636 52.037 -0.023 0.000 0.807 62 A CB -0.297 18.688 19.000 -0.024 0.000 1.102 62 A HN 1.552 nan 8.150 nan 0.000 0.502 63 T N 0.344 114.889 114.554 -0.014 0.000 3.068 63 T HA 0.667 5.017 4.350 0.000 0.000 0.364 63 T C -0.896 173.799 174.700 -0.008 0.000 1.161 63 T CA -0.225 61.869 62.100 -0.010 0.000 1.155 63 T CB -0.234 68.629 68.868 -0.008 0.000 1.060 63 T HN 1.130 nan 8.240 nan 0.000 0.513 64 P HA 0.946 nan 4.420 nan 0.000 0.278 64 P C -2.418 174.873 177.300 -0.015 0.000 1.258 64 P CA -0.783 62.310 63.100 -0.011 0.000 0.811 64 P CB -0.305 31.390 31.700 -0.009 0.000 1.063 65 P HA 0.418 nan 4.420 nan 0.000 0.258 65 P C 0.452 177.738 177.300 -0.024 0.000 1.187 65 P CA 1.142 64.228 63.100 -0.024 0.000 0.767 65 P CB -0.454 31.232 31.700 -0.025 0.000 0.770 66 R N 1.366 121.849 120.500 -0.028 0.000 2.893 66 R HA 0.481 4.821 4.340 0.000 0.000 0.317 66 R C 1.278 177.555 176.300 -0.038 0.000 1.239 66 R CA 1.087 57.170 56.100 -0.028 0.000 1.128 66 R CB -1.287 28.998 30.300 -0.026 0.000 1.377 66 R HN 0.679 nan 8.270 nan 0.000 0.583 67 D N -1.359 119.018 120.400 -0.040 0.000 2.340 67 D HA 0.146 4.786 4.640 0.000 0.000 0.220 67 D C 0.903 177.180 176.300 -0.039 0.000 1.039 67 D CA 0.655 54.627 54.000 -0.047 0.000 0.866 67 D CB -0.352 40.418 40.800 -0.050 0.000 0.913 67 D HN 0.890 nan 8.370 nan 0.000 0.523 68 N N -1.348 117.334 118.700 -0.030 0.000 2.566 68 N HA 0.694 5.434 4.740 0.000 0.000 0.299 68 N C 1.576 177.074 175.510 -0.021 0.000 1.277 68 N CA 0.298 53.334 53.050 -0.023 0.000 0.965 68 N CB 0.590 39.066 38.487 -0.018 0.000 1.142 68 N HN 0.709 nan 8.380 nan 0.000 0.596 69 I N -2.003 118.559 120.570 -0.014 0.000 3.708 69 I HA 0.548 4.718 4.170 0.000 0.000 0.302 69 I C 2.135 178.249 176.117 -0.006 0.000 1.255 69 I CA 1.616 62.910 61.300 -0.010 0.000 1.362 69 I CB -1.439 36.559 38.000 -0.004 0.000 1.100 69 I HN 0.913 nan 8.210 nan 0.000 0.434 70 E N 0.537 120.734 120.200 -0.006 0.000 2.452 70 E HA 0.354 4.704 4.350 0.000 0.000 0.197 70 E C 2.213 178.811 176.600 -0.004 0.000 1.022 70 E CA 0.894 57.292 56.400 -0.003 0.000 0.890 70 E CB -0.400 29.299 29.700 -0.003 0.000 0.918 70 E HN 0.823 nan 8.360 nan 0.000 0.496 71 G N -0.315 108.481 108.800 -0.007 0.000 2.576 71 G HA2 0.277 4.237 3.960 0.000 0.000 0.210 71 G HA3 0.277 4.237 3.960 0.000 0.000 0.210 71 G C 1.851 176.746 174.900 -0.007 0.000 1.143 71 G CA 1.044 46.139 45.100 -0.008 0.000 0.819 71 G HN 0.904 nan 8.290 nan 0.000 0.534 72 L N 0.740 121.956 121.223 -0.012 0.000 2.179 72 L HA 0.584 4.924 4.340 0.000 0.000 0.208 72 L C 3.157 180.026 176.870 -0.002 0.000 1.096 72 L CA 1.970 56.803 54.840 -0.013 0.000 0.779 72 L CB -1.494 40.548 42.059 -0.028 0.000 0.922 72 L HN 0.340 nan 8.230 nan 0.000 0.443 73 V N 0.174 120.089 119.914 0.001 0.000 2.427 73 V HA -0.182 3.938 4.120 0.000 0.000 0.248 73 V C 2.295 178.398 176.094 0.016 0.000 1.051 73 V CA 3.371 65.676 62.300 0.009 0.000 1.048 73 V CB -1.469 30.358 31.823 0.008 0.000 0.666 73 V HN 0.639 nan 8.190 nan 0.000 0.456 74 D N -1.655 118.753 120.400 0.012 0.000 2.224 74 D HA -0.073 4.567 4.640 0.000 0.000 0.205 74 D C 2.068 178.381 176.300 0.022 0.000 0.965 74 D CA 1.770 55.779 54.000 0.015 0.000 0.852 74 D CB -0.647 40.159 40.800 0.010 0.000 0.947 74 D HN 1.108 nan 8.370 nan 0.000 0.494 75 Y N -1.078 119.234 120.300 0.020 0.000 2.439 75 Y HA 0.270 4.820 4.550 0.000 0.000 0.292 75 Y C 3.225 179.155 175.900 0.049 0.000 1.130 75 Y CA 2.576 60.692 58.100 0.027 0.000 1.254 75 Y CB -1.193 37.276 38.460 0.015 0.000 1.000 75 Y HN 0.632 nan 8.280 nan 0.000 0.554 76 M N 1.063 120.695 119.600 0.054 0.000 2.067 76 M HA -0.016 4.464 4.480 0.000 0.000 0.260 76 M C 2.424 178.774 176.300 0.084 0.000 1.069 76 M CA 3.629 58.978 55.300 0.082 0.000 1.117 76 M CB -1.955 30.687 32.600 0.070 0.000 1.334 76 M HN 0.726 nan 8.290 nan 0.000 0.407 77 K N 0.745 121.180 120.400 0.057 0.000 2.031 77 K HA 0.125 4.445 4.320 0.000 0.000 0.205 77 K C 1.363 177.994 176.600 0.051 0.000 1.049 77 K CA 1.786 58.102 56.287 0.049 0.000 0.939 77 K CB -2.094 30.427 32.500 0.034 0.000 0.717 77 K HN 1.268 nan 8.250 nan 0.000 0.438 78 N N 1.368 120.096 118.700 0.046 0.000 3.229 78 N HA 0.518 5.258 4.740 0.000 0.000 0.275 78 N C -1.455 174.085 175.510 0.050 0.000 1.225 78 N CA -0.646 52.430 53.050 0.042 0.000 1.119 78 N CB -0.262 38.242 38.487 0.029 0.000 1.392 78 N HN 0.723 nan 8.380 nan 0.000 0.520 79 P HA 0.563 nan 4.420 nan 0.000 0.267 79 P C 0.559 177.890 177.300 0.051 0.000 1.200 79 P CA 1.533 64.685 63.100 0.088 0.000 0.772 79 P CB 0.471 32.268 31.700 0.160 0.000 0.855 80 T N -0.874 113.695 114.554 0.026 0.000 2.676 80 T HA 0.850 5.200 4.350 0.000 0.000 0.269 80 T C 0.505 175.206 174.700 0.002 0.000 0.952 80 T CA 0.412 62.520 62.100 0.013 0.000 1.040 80 T CB 0.667 69.538 68.868 0.005 0.000 1.352 80 T HN 0.597 nan 8.240 nan 0.000 0.554 81 T N -0.841 113.714 114.554 0.001 0.000 3.583 81 T HA 0.672 5.022 4.350 0.000 0.000 0.266 81 T C 1.019 175.717 174.700 -0.004 0.000 1.296 81 T CA 0.637 62.736 62.100 -0.002 0.000 1.668 81 T CB -1.589 67.283 68.868 0.007 0.000 0.832 81 T HN 2.456 nan 8.240 nan 0.000 0.649 82 Y N -0.848 119.446 120.300 -0.009 0.000 2.745 82 Y HA -0.427 4.123 4.550 0.000 0.000 0.477 82 Y C 2.267 178.163 175.900 -0.007 0.000 1.099 82 Y CA 3.191 61.286 58.100 -0.008 0.000 2.900 82 Y CB -1.939 36.517 38.460 -0.005 0.000 1.080 82 Y HN 1.122 nan 8.280 nan 0.000 0.599 83 D N 1.053 121.451 120.400 -0.004 0.000 2.309 83 D HA 0.388 5.028 4.640 0.000 0.000 0.212 83 D C 2.931 179.230 176.300 -0.002 0.000 0.968 83 D CA 2.597 56.595 54.000 -0.003 0.000 0.882 83 D CB -1.190 39.609 40.800 -0.001 0.000 0.918 83 D HN 2.760 nan 8.370 nan 0.000 0.503 84 G N -2.222 106.577 108.800 -0.001 0.000 2.198 84 G HA2 0.039 3.999 3.960 0.000 0.000 0.257 84 G HA3 0.039 3.999 3.960 0.000 0.000 0.257 84 G C 0.752 175.654 174.900 0.003 0.000 1.042 84 G CA 1.564 46.665 45.100 0.001 0.000 0.791 84 G HN 1.246 nan 8.290 nan 0.000 0.502 85 E N -2.520 117.683 120.200 0.004 0.000 2.228 85 E HA 0.639 4.989 4.350 0.000 0.000 0.197 85 E C 1.369 177.974 176.600 0.007 0.000 0.909 85 E CA 1.810 58.213 56.400 0.005 0.000 0.911 85 E CB -0.454 29.248 29.700 0.004 0.000 0.887 85 E HN 1.980 nan 8.360 nan 0.000 0.481 86 Q N 0.789 120.594 119.800 0.008 0.000 2.349 86 Q HA 0.596 4.936 4.340 0.000 0.000 0.254 86 Q C 0.183 176.192 176.000 0.015 0.000 0.980 86 Q CA 0.066 55.876 55.803 0.011 0.000 0.924 86 Q CB -0.625 28.119 28.738 0.011 0.000 1.209 86 Q HN 0.922 nan 8.270 nan 0.000 0.445 87 E N 0.953 121.164 120.200 0.017 0.000 2.292 87 E HA 0.462 4.812 4.350 0.000 0.000 0.265 87 E C 0.370 176.987 176.600 0.029 0.000 1.093 87 E CA 0.282 56.695 56.400 0.022 0.000 0.922 87 E CB 0.068 29.780 29.700 0.020 0.000 1.001 87 E HN 1.805 nan 8.360 nan 0.000 0.444 88 I N 1.385 121.977 120.570 0.037 0.000 3.257 88 I HA 0.711 4.881 4.170 0.000 0.000 0.325 88 I C 1.693 177.853 176.117 0.071 0.000 1.287 88 I CA 0.417 61.748 61.300 0.053 0.000 1.263 88 I CB -0.267 37.767 38.000 0.057 0.000 1.550 88 I HN 0.924 nan 8.210 nan 0.000 0.505 89 A N -0.190 122.662 122.820 0.054 0.000 2.238 89 A HA 0.406 4.726 4.320 0.000 0.000 0.208 89 A C 1.891 179.502 177.584 0.045 0.000 1.177 89 A CA 1.470 53.539 52.037 0.053 0.000 0.804 89 A CB -0.242 18.781 19.000 0.038 0.000 0.823 89 A HN 1.236 nan 8.150 nan 0.000 0.482 90 E N -1.627 118.599 120.200 0.044 0.000 2.474 90 E HA 0.493 4.844 4.350 0.000 0.000 0.215 90 E C 1.755 178.377 176.600 0.037 0.000 0.867 90 E CA 0.858 57.277 56.400 0.032 0.000 1.135 90 E CB -1.028 28.686 29.700 0.023 0.000 1.147 90 E HN 0.765 nan 8.360 nan 0.000 0.534 91 V N -0.080 119.869 119.914 0.059 0.000 2.302 91 V HA 0.122 4.242 4.120 0.000 0.000 0.243 91 V C 1.651 177.809 176.094 0.106 0.000 1.036 91 V CA 1.655 63.998 62.300 0.070 0.000 1.020 91 V CB -0.327 31.540 31.823 0.074 0.000 0.657 91 V HN 0.617 nan 8.190 nan 0.000 0.453 92 H N 0.339 119.426 119.070 0.028 0.000 2.472 92 H HA 0.531 5.087 4.556 0.000 0.000 0.335 92 H C -2.446 172.905 175.328 0.038 0.000 1.136 92 H CA -0.892 55.179 56.048 0.039 0.000 1.264 92 H CB 1.937 31.732 29.762 0.055 0.000 1.486 92 H HN 0.290 nan 8.280 nan 0.000 0.517 93 P HA 0.396 nan 4.420 nan 0.000 0.271 93 P C -0.750 176.402 177.300 -0.246 0.000 1.226 93 P CA 0.519 63.413 63.100 -0.342 0.000 0.765 93 P CB 0.205 31.706 31.700 -0.333 0.000 0.835 94 S N 0.171 115.835 115.700 -0.061 0.000 2.661 94 S HA 0.757 5.227 4.470 0.000 0.000 0.285 94 S C 1.501 176.110 174.600 0.015 0.000 1.138 94 S CA 0.213 58.426 58.200 0.022 0.000 0.855 94 S CB 0.405 63.648 63.200 0.071 0.000 1.136 94 S HN 0.893 nan 8.310 nan 0.000 0.484 95 L N 0.070 121.312 121.223 0.031 0.000 2.362 95 L HA 0.366 4.706 4.340 0.000 0.000 0.219 95 L C 2.683 179.564 176.870 0.018 0.000 1.134 95 L CA 2.424 57.278 54.840 0.023 0.000 0.807 95 L CB -2.483 39.593 42.059 0.029 0.000 0.927 95 L HN 1.159 nan 8.230 nan 0.000 0.447 96 R N -0.226 120.286 120.500 0.022 0.000 2.200 96 R HA 0.510 4.850 4.340 0.000 0.000 0.208 96 R C 1.702 178.010 176.300 0.012 0.000 1.033 96 R CA 1.158 57.269 56.100 0.018 0.000 1.000 96 R CB -1.210 29.104 30.300 0.022 0.000 0.906 96 R HN 1.183 nan 8.270 nan 0.000 0.462 97 S N 0.554 116.260 115.700 0.010 0.000 3.158 97 S HA 0.637 5.108 4.470 0.000 0.000 0.215 97 S C 1.267 175.864 174.600 -0.004 0.000 1.359 97 S CA 0.006 58.207 58.200 0.003 0.000 0.974 97 S CB 0.246 63.447 63.200 0.002 0.000 1.336 97 S HN 0.716 nan 8.310 nan 0.000 0.488 98 A N 0.807 123.626 122.820 -0.002 0.000 2.168 98 A HA 0.255 4.575 4.320 0.000 0.000 0.215 98 A C 1.809 179.389 177.584 -0.007 0.000 1.152 98 A CA 1.619 53.654 52.037 -0.004 0.000 0.716 98 A CB -0.884 18.115 19.000 -0.001 0.000 0.794 98 A HN 0.734 nan 8.150 nan 0.000 0.465 99 D N -0.467 119.930 120.400 -0.006 0.000 2.097 99 D HA 0.125 4.765 4.640 0.000 0.000 0.197 99 D C 1.901 178.195 176.300 -0.011 0.000 0.984 99 D CA 2.519 56.516 54.000 -0.006 0.000 0.826 99 D CB -0.746 40.052 40.800 -0.003 0.000 0.973 99 D HN 0.701 nan 8.370 nan 0.000 0.460 100 I N -0.709 119.852 120.570 -0.014 0.000 2.385 100 I HA 0.492 4.662 4.170 0.000 0.000 0.244 100 I C 2.066 178.164 176.117 -0.030 0.000 1.089 100 I CA 1.237 62.524 61.300 -0.022 0.000 1.410 100 I CB -1.213 36.772 38.000 -0.025 0.000 1.117 100 I HN 0.631 nan 8.210 nan 0.000 0.429 101 F N 0.910 120.840 119.950 -0.034 0.000 2.567 101 F HA 0.684 5.211 4.527 0.000 0.000 0.352 101 F C -0.560 175.226 175.800 -0.024 0.000 1.229 101 F CA -1.632 56.345 58.000 -0.039 0.000 1.228 101 F CB -0.923 38.048 39.000 -0.049 0.000 1.568 101 F HN 0.325 nan 8.300 nan 0.000 0.634 102 P HA 0.198 nan 4.420 nan 0.000 0.253 102 P C 1.421 178.713 177.300 -0.014 0.000 1.260 102 P CA 1.743 64.834 63.100 -0.015 0.000 0.800 102 P CB -0.269 31.422 31.700 -0.015 0.000 1.162 103 K N -2.178 118.212 120.400 -0.017 0.000 2.099 103 K HA 0.429 4.749 4.320 0.000 0.000 0.203 103 K C 2.028 178.623 176.600 -0.008 0.000 1.047 103 K CA 1.899 58.178 56.287 -0.015 0.000 0.963 103 K CB -1.228 31.261 32.500 -0.020 0.000 0.759 103 K HN 0.378 nan 8.250 nan 0.000 0.451 104 M N 1.742 121.338 119.600 -0.006 0.000 2.608 104 M HA 0.451 4.931 4.480 0.000 0.000 0.224 104 M C 2.148 178.449 176.300 0.002 0.000 1.204 104 M CA 1.099 56.401 55.300 0.003 0.000 0.984 104 M CB -1.645 30.961 32.600 0.010 0.000 1.691 104 M HN 0.697 nan 8.290 nan 0.000 0.469 105 R N 0.384 120.883 120.500 -0.002 0.000 2.092 105 R HA -0.034 4.306 4.340 0.000 0.000 0.231 105 R C 1.976 178.276 176.300 0.001 0.000 1.119 105 R CA 2.288 58.387 56.100 -0.001 0.000 0.970 105 R CB -2.150 28.148 30.300 -0.004 0.000 0.864 105 R HN 1.022 nan 8.270 nan 0.000 0.440 106 N N 0.039 118.739 118.700 -0.000 0.000 2.333 106 N HA 0.416 5.156 4.740 0.000 0.000 0.178 106 N C 1.374 176.885 175.510 0.003 0.000 1.018 106 N CA 0.926 53.977 53.050 0.000 0.000 0.882 106 N CB -0.541 37.945 38.487 -0.001 0.000 0.984 106 N HN 0.888 nan 8.380 nan 0.000 0.434 107 L N 0.487 121.713 121.223 0.004 0.000 2.456 107 L HA 0.709 5.049 4.340 0.000 0.000 0.272 107 L C 1.167 178.042 176.870 0.009 0.000 1.189 107 L CA 0.432 55.276 54.840 0.007 0.000 0.846 107 L CB -1.103 40.963 42.059 0.012 0.000 1.111 107 L HN 0.849 nan 8.230 nan 0.000 0.475 108 T N 0.653 115.213 114.554 0.010 0.000 2.797 108 T HA 0.622 4.972 4.350 0.000 0.000 0.267 108 T C 1.242 175.950 174.700 0.013 0.000 0.986 108 T CA 0.687 62.793 62.100 0.010 0.000 0.999 108 T CB -0.040 68.833 68.868 0.008 0.000 1.508 108 T HN 1.444 nan 8.240 nan 0.000 0.595 109 E N -0.504 119.703 120.200 0.012 0.000 2.516 109 E HA 0.242 4.592 4.350 0.000 0.000 0.199 109 E C 2.018 178.626 176.600 0.013 0.000 1.069 109 E CA 1.568 57.976 56.400 0.013 0.000 0.876 109 E CB -1.532 28.175 29.700 0.012 0.000 0.843 109 E HN 0.856 nan 8.360 nan 0.000 0.530 110 K N -0.340 120.067 120.400 0.012 0.000 2.137 110 K HA 0.129 4.449 4.320 0.000 0.000 0.202 110 K C 2.110 178.717 176.600 0.012 0.000 1.052 110 K CA 1.381 57.674 56.287 0.011 0.000 0.961 110 K CB -1.126 31.379 32.500 0.009 0.000 0.741 110 K HN 0.616 nan 8.250 nan 0.000 0.452 111 D N -0.117 120.291 120.400 0.013 0.000 2.355 111 D HA 0.423 5.063 4.640 0.000 0.000 0.218 111 D C 2.093 178.406 176.300 0.022 0.000 1.004 111 D CA 1.065 55.073 54.000 0.014 0.000 0.880 111 D CB -0.643 40.165 40.800 0.014 0.000 0.911 111 D HN 0.466 nan 8.370 nan 0.000 0.528 112 L N -0.098 121.139 121.223 0.022 0.000 2.072 112 L HA 0.487 4.827 4.340 0.000 0.000 0.205 112 L C 3.133 180.014 176.870 0.017 0.000 1.079 112 L CA 1.999 56.855 54.840 0.026 0.000 0.752 112 L CB -1.344 40.730 42.059 0.025 0.000 0.906 112 L HN 0.655 nan 8.230 nan 0.000 0.436 113 V N -1.510 118.412 119.914 0.014 0.000 3.380 113 V HA 0.340 4.460 4.120 0.000 0.000 0.268 113 V C 2.581 178.683 176.094 0.014 0.000 1.168 113 V CA 2.137 64.443 62.300 0.010 0.000 1.156 113 V CB -0.998 30.831 31.823 0.011 0.000 0.785 113 V HN 0.725 nan 8.190 nan 0.000 0.487 114 A N 0.233 123.062 122.820 0.015 0.000 1.878 114 A HA 0.197 4.517 4.320 0.000 0.000 0.213 114 A C 2.303 179.894 177.584 0.012 0.000 1.192 114 A CA 1.884 53.932 52.037 0.019 0.000 0.619 114 A CB -0.530 18.474 19.000 0.006 0.000 0.837 114 A HN 1.230 nan 8.150 nan 0.000 0.446 115 I N -0.776 119.789 120.570 -0.008 0.000 2.756 115 I HA 0.284 4.454 4.170 0.000 0.000 0.262 115 I C 2.549 178.560 176.117 -0.176 0.000 1.225 115 I CA 2.011 63.271 61.300 -0.067 0.000 1.472 115 I CB -1.744 36.283 38.000 0.045 0.000 1.094 115 I HN 0.515 nan 8.210 nan 0.000 0.454 116 A N 0.532 123.303 122.820 -0.082 0.000 1.878 116 A HA 0.267 4.587 4.320 0.000 0.000 0.213 116 A C 2.661 180.207 177.584 -0.063 0.000 1.192 116 A CA 1.280 53.263 52.037 -0.089 0.000 0.619 116 A CB -1.354 17.621 19.000 -0.041 0.000 0.837 116 A HN 0.927 nan 8.150 nan 0.000 0.446 117 G N -1.802 106.995 108.800 -0.005 0.000 2.534 117 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 117 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 117 G C 1.444 176.395 174.900 0.085 0.000 1.128 117 G CA 1.033 46.151 45.100 0.030 0.000 0.784 117 G HN 0.742 nan 8.290 nan 0.000 0.542 118 H N 0.243 119.296 119.070 -0.029 0.000 2.436 118 H HA 0.002 4.558 4.556 0.000 0.000 0.294 118 H C 2.689 178.007 175.328 -0.015 0.000 1.048 118 H CA 1.178 57.236 56.048 0.017 0.000 1.353 118 H CB 0.193 29.893 29.762 -0.104 0.000 1.414 118 H HN 0.305 nan 8.280 nan 0.000 0.536 119 I N 1.341 121.772 120.570 -0.232 0.000 2.286 119 I HA -0.061 4.109 4.170 0.000 0.000 0.245 119 I C 3.252 179.327 176.117 -0.070 0.000 1.104 119 I CA 1.585 62.758 61.300 -0.212 0.000 1.397 119 I CB -1.829 36.024 38.000 -0.245 0.000 1.072 119 I HN 0.331 nan 8.210 nan 0.000 0.417 120 L N 0.367 121.550 121.223 -0.067 0.000 2.056 120 L HA 0.225 4.565 4.340 0.000 0.000 0.207 120 L C 2.933 179.791 176.870 -0.020 0.000 1.078 120 L CA 2.612 57.425 54.840 -0.046 0.000 0.749 120 L CB -1.940 40.093 42.059 -0.045 0.000 0.901 120 L HN 0.937 nan 8.230 nan 0.000 0.433 121 V N -0.484 119.422 119.914 -0.013 0.000 2.626 121 V HA -0.026 4.094 4.120 0.000 0.000 0.252 121 V C 2.550 178.644 176.094 -0.001 0.000 1.067 121 V CA 2.925 65.211 62.300 -0.023 0.000 1.081 121 V CB -1.322 30.480 31.823 -0.035 0.000 0.686 121 V HN 0.735 nan 8.190 nan 0.000 0.468 122 E N 0.512 120.725 120.200 0.022 0.000 2.204 122 E HA 0.018 4.368 4.350 0.000 0.000 0.195 122 E C 0.759 177.487 176.600 0.213 0.000 0.990 122 E CA 1.446 57.890 56.400 0.074 0.000 0.821 122 E CB -2.168 27.539 29.700 0.013 0.000 0.750 122 E HN 0.664 nan 8.360 nan 0.000 0.477 123 P HA 0.297 nan 4.420 nan 0.000 0.255 123 P C 1.346 178.705 177.300 0.098 0.000 1.248 123 P CA 1.704 64.938 63.100 0.224 0.000 0.807 123 P CB -0.466 31.254 31.700 0.032 0.000 1.150 124 K N -1.823 118.609 120.400 0.053 0.000 2.358 124 K HA 0.592 4.912 4.320 0.000 0.000 0.200 124 K C 1.696 178.301 176.600 0.009 0.000 1.030 124 K CA 1.110 57.404 56.287 0.012 0.000 1.097 124 K CB -1.202 31.284 32.500 -0.023 0.000 0.862 124 K HN 0.317 nan 8.250 nan 0.000 0.534 125 I N -0.217 120.370 120.570 0.030 0.000 2.500 125 I HA 0.561 4.731 4.170 0.000 0.000 0.252 125 I C 1.560 177.694 176.117 0.028 0.000 1.142 125 I CA 1.372 62.684 61.300 0.019 0.000 1.451 125 I CB -0.930 37.087 38.000 0.029 0.000 1.093 125 I HN 0.544 nan 8.210 nan 0.000 0.430 126 L N -1.297 119.957 121.223 0.051 0.000 2.260 126 L HA 0.968 5.308 4.340 0.000 0.000 0.265 126 L C 1.611 178.509 176.870 0.046 0.000 1.015 126 L CA 0.005 54.874 54.840 0.049 0.000 0.826 126 L CB 0.250 42.348 42.059 0.065 0.000 1.373 126 L HN 0.390 nan 8.230 nan 0.000 0.450 127 G N -2.142 106.682 108.800 0.040 0.000 2.411 127 G HA2 0.342 4.302 3.960 0.000 0.000 0.213 127 G HA3 0.342 4.302 3.960 0.000 0.000 0.213 127 G C 0.643 175.565 174.900 0.037 0.000 1.166 127 G CA 2.290 47.408 45.100 0.031 0.000 0.802 127 G HN 1.664 nan 8.290 nan 0.000 0.533 128 D N -1.915 118.517 120.400 0.053 0.000 2.411 128 D HA 0.487 5.127 4.640 0.000 0.000 0.374 128 D C 0.900 177.260 176.300 0.099 0.000 1.187 128 D CA 0.678 54.714 54.000 0.059 0.000 0.928 128 D CB -0.492 40.330 40.800 0.038 0.000 1.402 128 D HN 0.687 nan 8.370 nan 0.000 0.478 129 K N 0.354 120.819 120.400 0.108 0.000 2.322 129 K HA 0.622 4.942 4.320 0.000 0.000 0.283 129 K C -0.407 176.331 176.600 0.231 0.000 1.042 129 K CA -0.411 55.954 56.287 0.131 0.000 0.958 129 K CB 0.642 33.187 32.500 0.075 0.000 0.984 129 K HN 0.602 nan 8.250 nan 0.000 0.473 130 W N 0.000 121.306 121.300 0.010 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.354 57.345 0.014 0.000 1.226 130 W CB 0.000 29.468 29.460 0.013 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535