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 2vpz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MPRYAMAIDL SLCVGCAACA VACKMENEVP PGVFNLWIRE REVGEYPNLV DATA SEQUENCE VEFRPEQCLH CENPPCVPVC PTGASYQTKD GLVLVDPKKC IACGACIAAC DATA SEQUENCE PYDARYLHPA GYVSKCTFCA HRLEKGKVPA CVETCPTYCR TFGDLEDPES DATA SEQUENCE PVAKALKAAE RVDVLRPEQG TRPKLFYLNA PSKKGLTRES EVHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 P HA 0.578 nan 4.420 nan 0.000 0.297 2 P C -0.942 176.188 177.300 -0.283 0.000 1.307 2 P CA -0.381 62.557 63.100 -0.269 0.000 0.773 2 P CB 0.732 32.153 31.700 -0.464 0.000 1.265 3 R N 0.149 120.481 120.500 -0.279 0.000 2.407 3 R HA 0.308 4.648 4.340 -0.000 0.000 0.298 3 R C -0.794 175.412 176.300 -0.156 0.000 1.166 3 R CA -0.435 55.570 56.100 -0.159 0.000 1.006 3 R CB 0.371 30.638 30.300 -0.055 0.000 1.145 3 R HN 0.542 nan 8.270 nan 0.000 0.538 4 Y N 1.584 121.882 120.300 -0.004 0.000 2.544 4 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 4 Y C 0.873 176.767 175.900 -0.009 0.000 1.136 4 Y CA 0.070 58.122 58.100 -0.081 0.000 1.417 4 Y CB 0.879 39.401 38.460 0.103 0.000 1.229 4 Y HN 0.558 nan 8.280 nan 0.000 0.532 5 A N 4.080 126.829 122.820 -0.117 0.000 2.594 5 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 5 A C -1.587 175.883 177.584 -0.190 0.000 1.105 5 A CA -0.935 51.119 52.037 0.028 0.000 0.694 5 A CB 1.780 20.931 19.000 0.252 0.000 1.291 5 A HN 0.675 nan 8.150 nan 0.000 0.410 6 M N 1.001 120.678 119.600 0.127 0.000 2.393 6 M HA 0.773 5.253 4.480 -0.000 0.000 0.316 6 M C -0.650 175.735 176.300 0.142 0.000 1.087 6 M CA -0.132 55.251 55.300 0.139 0.000 0.937 6 M CB 1.856 34.581 32.600 0.209 0.000 1.668 6 M HN 1.456 nan 8.290 nan 0.000 0.438 7 A N 5.533 128.413 122.820 0.100 0.000 2.386 7 A HA 0.891 5.211 4.320 -0.000 0.000 0.311 7 A C -1.406 176.205 177.584 0.045 0.000 1.068 7 A CA -0.650 51.444 52.037 0.095 0.000 0.743 7 A CB 1.014 20.071 19.000 0.095 0.000 1.258 7 A HN 0.859 nan 8.150 nan 0.000 0.429 8 I N 1.940 122.528 120.570 0.029 0.000 2.439 8 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 8 I C -0.940 175.259 176.117 0.138 0.000 1.021 8 I CA -0.559 60.785 61.300 0.074 0.000 1.091 8 I CB 1.976 40.027 38.000 0.085 0.000 1.242 8 I HN 0.615 nan 8.210 nan 0.000 0.439 9 D N 7.231 127.698 120.400 0.111 0.000 2.374 9 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 9 D C 0.920 177.294 176.300 0.124 0.000 1.229 9 D CA -0.007 54.060 54.000 0.111 0.000 0.895 9 D CB 0.975 41.824 40.800 0.082 0.000 1.046 9 D HN 0.481 nan 8.370 nan 0.000 0.498 10 L N 2.618 123.931 121.223 0.151 0.000 2.456 10 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 10 L C 2.274 179.220 176.870 0.127 0.000 1.148 10 L CA 0.653 55.582 54.840 0.147 0.000 0.825 10 L CB -0.414 41.724 42.059 0.131 0.000 0.937 10 L HN 0.351 nan 8.230 nan 0.000 0.450 11 S N -0.403 115.357 115.700 0.101 0.000 2.481 11 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 11 S C 1.674 176.320 174.600 0.076 0.000 0.996 11 S CA 0.493 58.745 58.200 0.085 0.000 0.942 11 S CB -0.103 63.136 63.200 0.065 0.000 0.768 11 S HN 0.465 nan 8.310 nan 0.000 0.520 12 L N 0.207 121.473 121.223 0.071 0.000 2.575 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 12 L C 1.191 178.070 176.870 0.015 0.000 1.075 12 L CA -0.432 54.435 54.840 0.046 0.000 0.867 12 L CB -0.116 41.976 42.059 0.056 0.000 1.097 12 L HN 0.330 nan 8.230 nan 0.000 0.485 13 C N 1.829 121.152 119.300 0.039 0.000 2.633 13 C HA 0.125 4.585 4.460 -0.000 0.000 0.415 13 C C 1.899 176.785 174.990 -0.174 0.000 1.393 13 C CA -0.132 58.884 59.018 -0.002 0.000 1.700 13 C CB 0.286 28.082 27.740 0.095 0.000 2.541 13 C HN 0.362 nan 8.230 nan 0.000 0.603 14 V N 3.731 123.426 119.914 -0.366 0.000 3.528 14 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 14 V C 1.368 176.922 176.094 -0.899 0.000 1.404 14 V CA 0.768 62.572 62.300 -0.827 0.000 1.065 14 V CB -0.584 30.971 31.823 -0.447 0.000 0.904 14 V HN 1.583 nan 8.190 nan 0.000 0.435 15 G N 1.613 110.192 108.800 -0.368 0.000 2.283 15 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 15 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 15 G C 0.381 175.250 174.900 -0.051 0.000 1.029 15 G CA 0.447 45.505 45.100 -0.069 0.000 0.840 15 G HN 1.525 nan 8.290 nan 0.000 0.505 16 C N -1.214 118.028 119.300 -0.097 0.000 2.652 16 C HA 0.771 5.231 4.460 -0.000 0.000 0.412 16 C C 1.414 176.393 174.990 -0.018 0.000 1.294 16 C CA -0.220 58.765 59.018 -0.055 0.000 2.127 16 C CB 1.037 28.736 27.740 -0.068 0.000 2.691 16 C HN 1.700 nan 8.230 nan 0.000 0.615 17 A N 2.367 125.190 122.820 0.004 0.000 3.282 17 A HA 0.618 4.938 4.320 -0.000 0.000 0.287 17 A C 1.535 179.129 177.584 0.016 0.000 1.366 17 A CA 0.315 52.363 52.037 0.019 0.000 1.069 17 A CB -0.769 18.254 19.000 0.039 0.000 1.109 17 A HN 1.546 nan 8.150 nan 0.000 0.638 18 A N -0.246 122.571 122.820 -0.004 0.000 1.902 18 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 18 A C 2.306 179.887 177.584 -0.005 0.000 1.181 18 A CA 1.903 53.934 52.037 -0.010 0.000 0.623 18 A CB -1.293 17.687 19.000 -0.032 0.000 0.818 18 A HN 1.288 nan 8.150 nan 0.000 0.443 19 C N -1.189 118.105 119.300 -0.009 0.000 2.436 19 C HA 0.203 4.663 4.460 -0.000 0.000 0.277 19 C C 2.903 177.908 174.990 0.026 0.000 1.241 19 C CA 0.553 59.566 59.018 -0.007 0.000 1.721 19 C CB -1.476 26.254 27.740 -0.016 0.000 2.043 19 C HN 0.687 nan 8.230 nan 0.000 0.472 20 A N 1.164 124.011 122.820 0.045 0.000 1.917 20 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 20 A C 2.405 180.053 177.584 0.107 0.000 1.182 20 A CA 2.650 54.745 52.037 0.095 0.000 0.633 20 A CB -0.956 18.109 19.000 0.109 0.000 0.819 20 A HN 0.572 nan 8.150 nan 0.000 0.448 21 V N -0.473 119.486 119.914 0.075 0.000 2.488 21 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 21 V C 2.999 179.121 176.094 0.047 0.000 1.046 21 V CA 1.563 63.903 62.300 0.067 0.000 1.053 21 V CB -1.203 30.649 31.823 0.048 0.000 0.679 21 V HN 0.613 nan 8.190 nan 0.000 0.458 22 A N -0.738 122.101 122.820 0.031 0.000 1.908 22 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 22 A C 2.435 180.040 177.584 0.035 0.000 1.181 22 A CA 2.192 54.241 52.037 0.020 0.000 0.627 22 A CB -1.223 17.776 19.000 -0.002 0.000 0.818 22 A HN 0.591 nan 8.150 nan 0.000 0.445 23 C N -0.379 118.951 119.300 0.050 0.000 2.413 23 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 23 C C 2.676 177.710 174.990 0.074 0.000 1.224 23 C CA 1.672 60.734 59.018 0.074 0.000 1.732 23 C CB -0.998 26.802 27.740 0.100 0.000 2.050 23 C HN 0.564 nan 8.230 nan 0.000 0.463 24 K N -0.038 120.405 120.400 0.071 0.000 2.160 24 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 24 K C 1.975 178.587 176.600 0.021 0.000 1.047 24 K CA 1.509 57.818 56.287 0.036 0.000 0.930 24 K CB -0.350 32.170 32.500 0.034 0.000 0.720 24 K HN 0.548 nan 8.250 nan 0.000 0.450 25 M N -0.268 119.349 119.600 0.028 0.000 2.216 25 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 25 M C 2.089 178.401 176.300 0.020 0.000 1.080 25 M CA 1.241 56.552 55.300 0.019 0.000 1.153 25 M CB -0.778 31.832 32.600 0.018 0.000 1.356 25 M HN 0.046 nan 8.290 nan 0.000 0.432 26 E N 1.412 121.632 120.200 0.033 0.000 2.031 26 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 26 E C 1.072 177.684 176.600 0.020 0.000 0.994 26 E CA 1.771 58.196 56.400 0.042 0.000 0.800 26 E CB -0.131 29.619 29.700 0.084 0.000 0.752 26 E HN 0.580 nan 8.360 nan 0.000 0.447 27 N N 0.438 119.166 118.700 0.047 0.000 2.322 27 N HA 0.077 4.817 4.740 -0.000 0.000 0.194 27 N C -0.892 174.650 175.510 0.052 0.000 1.126 27 N CA 0.368 53.447 53.050 0.048 0.000 0.845 27 N CB 0.367 38.922 38.487 0.113 0.000 0.976 27 N HN 0.150 nan 8.380 nan 0.000 0.475 28 E N 0.106 120.324 120.200 0.029 0.000 2.165 28 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 28 E C -0.797 175.818 176.600 0.024 0.000 1.335 28 E CA -0.038 56.375 56.400 0.021 0.000 0.708 28 E CB -1.344 28.371 29.700 0.026 0.000 1.105 28 E HN 0.137 nan 8.360 nan 0.000 0.346 29 V N 1.093 121.008 119.914 0.002 0.000 2.529 29 V HA 0.107 4.227 4.120 -0.000 0.000 0.292 29 V C -1.356 174.634 176.094 -0.174 0.000 1.028 29 V CA -1.058 61.208 62.300 -0.056 0.000 1.074 29 V CB 0.207 31.994 31.823 -0.061 0.000 0.958 29 V HN 0.176 nan 8.190 nan 0.000 0.481 30 P HA 0.224 nan 4.420 nan 0.000 0.270 30 P C -2.641 174.445 177.300 -0.356 0.000 1.223 30 P CA -1.391 61.538 63.100 -0.286 0.000 0.785 30 P CB -0.331 31.142 31.700 -0.378 0.000 0.923 31 P HA 0.081 nan 4.420 nan 0.000 0.266 31 P C 1.044 178.143 177.300 -0.335 0.000 1.195 31 P CA 1.246 64.180 63.100 -0.277 0.000 0.768 31 P CB 0.014 31.616 31.700 -0.162 0.000 0.838 32 G N 0.937 109.503 108.800 -0.389 0.000 2.217 32 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 32 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 32 G C -0.026 174.618 174.900 -0.426 0.000 0.990 32 G CA 0.176 45.098 45.100 -0.297 0.000 0.627 32 G HN 0.744 nan 8.290 nan 0.000 0.522 33 V N -2.679 116.754 119.914 -0.800 0.000 2.962 33 V HA 0.952 5.072 4.120 -0.000 0.000 0.313 33 V C -0.741 174.648 176.094 -1.175 0.000 1.099 33 V CA -1.840 59.938 62.300 -0.871 0.000 0.971 33 V CB 1.931 33.126 31.823 -1.046 0.000 1.028 33 V HN 0.508 nan 8.190 nan 0.000 0.430 34 F N 1.207 120.928 119.950 -0.382 0.000 2.561 34 F HA 0.544 5.071 4.527 -0.000 0.000 0.313 34 F C 1.047 176.987 175.800 0.233 0.000 1.126 34 F CA -0.584 57.391 58.000 -0.041 0.000 0.918 34 F CB 2.164 41.237 39.000 0.122 0.000 1.199 34 F HN 0.558 nan 8.300 nan 0.000 0.444 35 N N 1.040 119.987 118.700 0.411 0.000 2.354 35 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 35 N C -0.645 175.103 175.510 0.395 0.000 1.021 35 N CA 0.511 53.830 53.050 0.448 0.000 0.887 35 N CB 0.484 39.159 38.487 0.313 0.000 0.974 35 N HN 0.271 nan 8.380 nan 0.000 0.437 36 L N 0.334 121.794 121.223 0.395 0.000 2.455 36 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 36 L C -1.869 175.196 176.870 0.326 0.000 0.968 36 L CA -0.822 54.114 54.840 0.159 0.000 0.827 36 L CB 1.000 43.106 42.059 0.078 0.000 1.317 36 L HN 0.130 nan 8.230 nan 0.000 0.407 37 W N 4.404 125.736 121.300 0.054 0.000 3.075 37 W HA 0.843 5.503 4.660 -0.000 0.000 0.334 37 W C -1.847 174.667 176.519 -0.009 0.000 1.243 37 W CA -1.028 56.285 57.345 -0.054 0.000 1.170 37 W CB 0.690 30.045 29.460 -0.175 0.000 1.452 37 W HN 0.292 nan 8.180 nan 0.000 0.572 38 I N 2.619 123.269 120.570 0.134 0.000 2.493 38 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 38 I C -0.219 175.991 176.117 0.155 0.000 0.998 38 I CA -1.319 60.032 61.300 0.085 0.000 1.137 38 I CB 1.408 39.461 38.000 0.087 0.000 1.310 38 I HN 0.735 nan 8.210 nan 0.000 0.445 39 R N 3.946 124.515 120.500 0.115 0.000 2.534 39 R HA 0.525 4.865 4.340 -0.000 0.000 0.301 39 R C -0.955 175.362 176.300 0.029 0.000 0.961 39 R CA -0.490 55.668 56.100 0.097 0.000 0.871 39 R CB 1.901 32.264 30.300 0.105 0.000 1.170 39 R HN 0.806 nan 8.270 nan 0.000 0.446 40 E N 4.212 124.408 120.200 -0.008 0.000 2.224 40 E HA 0.332 4.682 4.350 -0.000 0.000 0.265 40 E C -1.522 174.997 176.600 -0.135 0.000 0.878 40 E CA -0.796 55.540 56.400 -0.107 0.000 0.759 40 E CB 1.517 31.188 29.700 -0.050 0.000 1.164 40 E HN 0.515 nan 8.360 nan 0.000 0.414 41 R N 3.193 123.573 120.500 -0.200 0.000 2.621 41 R HA 0.200 4.540 4.340 -0.000 0.000 0.284 41 R C -1.168 175.023 176.300 -0.181 0.000 0.998 41 R CA -0.663 55.345 56.100 -0.153 0.000 0.895 41 R CB 1.482 31.714 30.300 -0.113 0.000 1.195 41 R HN 0.725 nan 8.270 nan 0.000 0.450 42 E N 2.808 122.927 120.200 -0.135 0.000 2.242 42 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 42 E C -1.176 175.370 176.600 -0.091 0.000 1.002 42 E CA -0.865 55.466 56.400 -0.116 0.000 0.841 42 E CB 2.010 31.659 29.700 -0.084 0.000 1.109 42 E HN 0.144 nan 8.360 nan 0.000 0.394 43 V N 2.457 122.325 119.914 -0.077 0.000 2.483 43 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 43 V C 0.376 176.444 176.094 -0.044 0.000 1.027 43 V CA -0.323 61.940 62.300 -0.061 0.000 0.855 43 V CB 1.312 33.099 31.823 -0.059 0.000 0.995 43 V HN 0.882 nan 8.190 nan 0.000 0.424 44 G N 2.284 111.063 108.800 -0.035 0.000 2.887 44 G HA2 0.776 4.736 3.960 -0.000 0.000 0.277 44 G HA3 0.776 4.736 3.960 -0.000 0.000 0.277 44 G C -0.765 174.134 174.900 -0.002 0.000 1.346 44 G CA -0.446 44.644 45.100 -0.017 0.000 1.058 44 G HN 0.620 nan 8.290 nan 0.000 0.535 45 E N -1.566 118.647 120.200 0.022 0.000 7.503 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.240 45 E C 0.110 176.756 176.600 0.076 0.000 0.847 45 E CA 0.172 56.601 56.400 0.049 0.000 1.600 45 E CB -1.018 28.698 29.700 0.026 0.000 0.902 45 E HN 0.776 nan 8.360 nan 0.000 0.263 46 Y N 5.978 126.274 120.300 -0.007 0.000 1.807 46 Y HA -0.317 4.233 4.550 -0.000 0.000 0.160 46 Y C -0.603 175.296 175.900 -0.002 0.000 1.054 46 Y CA 3.370 61.468 58.100 -0.003 0.000 0.792 46 Y CB -1.918 36.541 38.460 -0.001 0.000 0.659 46 Y HN 0.539 nan 8.280 nan 0.000 0.624 47 P HA -0.105 nan 4.420 nan 0.000 0.226 47 P C -0.317 176.791 177.300 -0.320 0.000 1.146 47 P CA 1.876 64.513 63.100 -0.771 0.000 0.773 47 P CB -0.070 31.303 31.700 -0.545 0.000 0.772 48 N N -0.301 118.291 118.700 -0.181 0.000 2.610 48 N HA 0.150 4.890 4.740 -0.000 0.000 0.307 48 N C -0.694 174.790 175.510 -0.043 0.000 1.813 48 N CA -0.405 52.591 53.050 -0.091 0.000 0.901 48 N CB 0.614 39.057 38.487 -0.073 0.000 1.354 48 N HN 0.052 nan 8.380 nan 0.000 0.491 49 L N 1.280 122.490 121.223 -0.022 0.000 2.326 49 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 49 L C -0.177 176.686 176.870 -0.011 0.000 1.092 49 L CA -0.448 54.393 54.840 0.001 0.000 0.810 49 L CB 1.445 43.529 42.059 0.041 0.000 1.153 49 L HN -0.109 nan 8.230 nan 0.000 0.439 50 V N 4.895 124.792 119.914 -0.027 0.000 2.686 50 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 50 V C -0.743 175.300 176.094 -0.084 0.000 1.065 50 V CA -0.744 61.533 62.300 -0.039 0.000 0.894 50 V CB 2.405 34.205 31.823 -0.038 0.000 1.004 50 V HN 0.419 nan 8.190 nan 0.000 0.424 51 V N 3.666 123.508 119.914 -0.120 0.000 2.487 51 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 51 V C -0.197 175.659 176.094 -0.396 0.000 1.028 51 V CA -0.628 61.496 62.300 -0.294 0.000 0.860 51 V CB 1.821 33.398 31.823 -0.410 0.000 0.991 51 V HN 0.938 nan 8.190 nan 0.000 0.427 52 E N 3.996 123.946 120.200 -0.416 0.000 2.133 52 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 52 E C -1.703 174.639 176.600 -0.430 0.000 0.930 52 E CA -0.557 55.662 56.400 -0.303 0.000 0.770 52 E CB 0.968 30.560 29.700 -0.180 0.000 1.104 52 E HN 0.543 nan 8.360 nan 0.000 0.403 53 F N 4.021 123.956 119.950 -0.025 0.000 2.411 53 F HA 0.429 4.956 4.527 -0.000 0.000 0.352 53 F C 0.587 176.368 175.800 -0.031 0.000 1.123 53 F CA -0.782 57.208 58.000 -0.017 0.000 1.044 53 F CB 1.227 40.227 39.000 0.000 0.000 1.135 53 F HN 0.212 nan 8.300 nan 0.000 0.461 54 R N 4.744 125.296 120.500 0.087 0.000 2.473 54 R HA 0.425 4.765 4.340 -0.000 0.000 0.303 54 R C -3.202 173.116 176.300 0.030 0.000 1.002 54 R CA -1.902 54.198 56.100 0.001 0.000 0.884 54 R CB 2.035 32.226 30.300 -0.181 0.000 1.173 54 R HN 0.256 nan 8.270 nan 0.000 0.464 55 P HA 0.232 nan 4.420 nan 0.000 0.285 55 P C -1.162 176.080 177.300 -0.097 0.000 1.259 55 P CA -0.251 62.838 63.100 -0.017 0.000 0.794 55 P CB 1.174 32.882 31.700 0.013 0.000 0.940 56 E N 1.940 121.854 120.200 -0.476 0.000 2.256 56 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 56 E C -0.371 175.586 176.600 -1.072 0.000 0.892 56 E CA -0.642 55.348 56.400 -0.684 0.000 0.775 56 E CB 1.786 31.073 29.700 -0.688 0.000 1.207 56 E HN 0.472 nan 8.360 nan 0.000 0.420 57 Q N -0.096 119.305 119.800 -0.665 0.000 2.919 57 Q HA 0.301 4.641 4.340 -0.000 0.000 0.323 57 Q C -1.059 174.816 176.000 -0.207 0.000 0.829 57 Q CA -0.984 54.560 55.803 -0.432 0.000 0.803 57 Q CB 0.610 29.227 28.738 -0.200 0.000 1.423 57 Q HN 0.578 nan 8.270 nan 0.000 0.478 58 C N 1.566 120.792 119.300 -0.123 0.000 2.596 58 C HA 0.188 4.648 4.460 -0.000 0.000 0.414 58 C C 1.377 176.194 174.990 -0.289 0.000 1.396 58 C CA -0.034 58.836 59.018 -0.247 0.000 1.698 58 C CB -1.207 26.259 27.740 -0.457 0.000 2.572 58 C HN 0.655 nan 8.230 nan 0.000 0.604 59 L N 5.895 126.916 121.223 -0.338 0.000 2.592 59 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 59 L C 1.106 177.835 176.870 -0.234 0.000 1.127 59 L CA -0.013 54.645 54.840 -0.303 0.000 0.884 59 L CB -0.712 41.075 42.059 -0.453 0.000 1.065 59 L HN 0.766 nan 8.230 nan 0.000 0.457 60 H N -0.235 118.616 119.070 -0.365 0.000 2.506 60 H HA -0.161 4.395 4.556 -0.000 0.000 0.323 60 H C 0.394 175.603 175.328 -0.199 0.000 1.076 60 H CA 0.249 56.086 56.048 -0.351 0.000 1.108 60 H CB -1.581 27.787 29.762 -0.657 0.000 1.569 60 H HN 0.425 nan 8.280 nan 0.000 0.399 61 C N 0.476 119.712 119.300 -0.108 0.000 2.641 61 C HA -0.066 4.394 4.460 -0.000 0.000 0.412 61 C C 2.285 177.270 174.990 -0.010 0.000 1.312 61 C CA 0.184 59.166 59.018 -0.060 0.000 1.838 61 C CB 0.209 27.938 27.740 -0.018 0.000 2.682 61 C HN 0.716 nan 8.230 nan 0.000 0.627 62 E N 0.769 120.973 120.200 0.008 0.000 2.358 62 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 62 E C 0.565 177.183 176.600 0.031 0.000 1.010 62 E CA 0.598 57.016 56.400 0.031 0.000 0.856 62 E CB 0.090 29.817 29.700 0.045 0.000 0.795 62 E HN 0.693 nan 8.360 nan 0.000 0.504 63 N N 0.502 119.219 118.700 0.029 0.000 2.733 63 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 63 N C -2.828 172.701 175.510 0.031 0.000 1.720 63 N CA -1.895 51.174 53.050 0.031 0.000 0.803 63 N CB 0.928 39.436 38.487 0.035 0.000 1.208 63 N HN -0.165 nan 8.380 nan 0.000 0.498 64 P HA 0.173 nan 4.420 nan 0.000 0.264 64 P C -2.005 175.308 177.300 0.022 0.000 1.229 64 P CA -0.898 62.214 63.100 0.019 0.000 0.780 64 P CB 1.072 32.768 31.700 -0.006 0.000 0.808 65 P HA -0.094 nan 4.420 nan 0.000 0.226 65 P C 1.174 178.482 177.300 0.012 0.000 1.153 65 P CA 0.734 63.846 63.100 0.019 0.000 0.777 65 P CB -0.375 31.334 31.700 0.015 0.000 0.794 66 C N -3.330 115.976 119.300 0.009 0.000 2.481 66 C HA 0.118 4.578 4.460 -0.000 0.000 0.275 66 C C 2.449 177.441 174.990 0.003 0.000 1.419 66 C CA -0.294 58.725 59.018 0.002 0.000 1.773 66 C CB -1.772 25.963 27.740 -0.009 0.000 1.862 66 C HN 0.038 nan 8.230 nan 0.000 0.530 67 V N 2.304 122.222 119.914 0.007 0.000 2.256 67 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 67 V C 0.270 176.381 176.094 0.028 0.000 1.036 67 V CA 2.046 64.358 62.300 0.021 0.000 1.008 67 V CB -1.715 30.124 31.823 0.026 0.000 0.648 67 V HN 0.228 nan 8.190 nan 0.000 0.453 68 P HA -0.140 nan 4.420 nan 0.000 0.219 68 P C 1.732 179.044 177.300 0.020 0.000 1.144 68 P CA 1.269 64.383 63.100 0.023 0.000 0.806 68 P CB 0.014 31.726 31.700 0.020 0.000 0.771 69 V N -1.586 118.339 119.914 0.017 0.000 3.129 69 V HA -0.049 4.071 4.120 -0.000 0.000 0.259 69 V C 1.127 177.231 176.094 0.016 0.000 1.116 69 V CA 0.380 62.689 62.300 0.014 0.000 1.127 69 V CB -0.367 31.462 31.823 0.010 0.000 0.742 69 V HN 0.149 nan 8.190 nan 0.000 0.474 70 C N 3.204 122.517 119.300 0.022 0.000 2.629 70 C HA 0.253 4.713 4.460 -0.000 0.000 0.410 70 C C 0.231 175.236 174.990 0.025 0.000 1.339 70 C CA -0.947 58.086 59.018 0.026 0.000 1.810 70 C CB 0.498 28.260 27.740 0.036 0.000 2.549 70 C HN 0.470 nan 8.230 nan 0.000 0.589 71 P HA 0.020 nan 4.420 nan 0.000 0.222 71 P C 1.465 178.777 177.300 0.019 0.000 1.157 71 P CA 1.219 64.330 63.100 0.019 0.000 0.816 71 P CB 0.006 31.716 31.700 0.016 0.000 0.813 72 T N -1.433 113.134 114.554 0.023 0.000 2.896 72 T HA 0.207 4.557 4.350 -0.000 0.000 0.263 72 T C 1.386 176.100 174.700 0.024 0.000 1.050 72 T CA 1.710 63.823 62.100 0.022 0.000 1.140 72 T CB -0.707 68.176 68.868 0.025 0.000 0.877 72 T HN 0.334 nan 8.240 nan 0.000 0.457 73 G N 0.039 108.862 108.800 0.039 0.000 2.159 73 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 73 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 73 G C 0.966 175.918 174.900 0.088 0.000 0.986 73 G CA 0.349 45.480 45.100 0.051 0.000 0.651 73 G HN 0.667 nan 8.290 nan 0.000 0.523 74 A N -0.188 122.687 122.820 0.091 0.000 2.066 74 A HA 0.519 4.839 4.320 -0.000 0.000 0.218 74 A C 1.635 179.353 177.584 0.224 0.000 1.157 74 A CA 1.970 54.089 52.037 0.136 0.000 0.670 74 A CB -0.036 19.012 19.000 0.080 0.000 0.804 74 A HN 1.392 nan 8.150 nan 0.000 0.453 75 S N 0.158 115.949 115.700 0.151 0.000 2.404 75 S HA 0.554 5.024 4.470 -0.000 0.000 0.309 75 S C -0.694 173.997 174.600 0.151 0.000 1.076 75 S CA -0.678 57.572 58.200 0.082 0.000 1.095 75 S CB -0.326 62.894 63.200 0.034 0.000 0.972 75 S HN 0.444 nan 8.310 nan 0.000 0.484 76 Y N 1.799 122.107 120.300 0.013 0.000 2.576 76 Y HA 0.653 5.203 4.550 -0.000 0.000 0.346 76 Y C -0.605 175.313 175.900 0.030 0.000 1.018 76 Y CA -1.274 56.838 58.100 0.020 0.000 1.050 76 Y CB 1.052 39.523 38.460 0.019 0.000 1.280 76 Y HN 0.437 nan 8.280 nan 0.000 0.474 77 Q N 1.952 121.839 119.800 0.145 0.000 2.322 77 Q HA 0.440 4.780 4.340 -0.000 0.000 0.265 77 Q C -0.951 175.151 176.000 0.170 0.000 0.985 77 Q CA -0.663 55.184 55.803 0.073 0.000 0.849 77 Q CB 1.847 30.621 28.738 0.060 0.000 1.274 77 Q HN 0.966 nan 8.270 nan 0.000 0.449 78 T N 2.491 117.135 114.554 0.152 0.000 2.788 78 T HA 0.062 4.412 4.350 -0.000 0.000 0.287 78 T C 0.911 175.695 174.700 0.140 0.000 1.007 78 T CA -0.413 61.805 62.100 0.197 0.000 1.005 78 T CB 0.873 69.860 68.868 0.199 0.000 1.012 78 T HN 0.504 nan 8.240 nan 0.000 0.530 79 K N 0.982 121.456 120.400 0.124 0.000 2.360 79 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 79 K C 1.098 177.731 176.600 0.054 0.000 1.046 79 K CA 1.277 57.611 56.287 0.078 0.000 0.945 79 K CB 0.012 32.549 32.500 0.061 0.000 0.750 79 K HN 0.494 nan 8.250 nan 0.000 0.464 80 D N -1.690 118.759 120.400 0.081 0.000 2.398 80 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 80 D C 0.284 176.636 176.300 0.087 0.000 1.094 80 D CA 0.608 54.616 54.000 0.014 0.000 0.839 80 D CB 0.763 41.536 40.800 -0.044 0.000 0.963 80 D HN 0.257 nan 8.370 nan 0.000 0.506 81 G N 1.674 110.555 108.800 0.134 0.000 2.167 81 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.194 81 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.194 81 G C -0.079 174.924 174.900 0.171 0.000 1.027 81 G CA -0.430 44.756 45.100 0.143 0.000 0.717 81 G HN 0.238 nan 8.290 nan 0.000 0.501 82 L N 0.029 121.350 121.223 0.163 0.000 2.317 82 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 82 L C 0.407 177.331 176.870 0.089 0.000 1.024 82 L CA -1.402 53.507 54.840 0.115 0.000 0.810 82 L CB 2.003 44.111 42.059 0.082 0.000 1.240 82 L HN -0.073 nan 8.230 nan 0.000 0.427 83 V N 4.626 124.631 119.914 0.152 0.000 2.394 83 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 83 V C 0.158 176.142 176.094 -0.183 0.000 1.031 83 V CA -0.272 61.965 62.300 -0.106 0.000 0.881 83 V CB 1.545 33.270 31.823 -0.163 0.000 0.982 83 V HN 0.530 nan 8.190 nan 0.000 0.451 84 L N 4.618 125.585 121.223 -0.427 0.000 2.303 84 L HA 0.782 5.122 4.340 -0.000 0.000 0.256 84 L C -0.973 175.633 176.870 -0.440 0.000 1.034 84 L CA -1.077 53.503 54.840 -0.433 0.000 0.832 84 L CB 2.500 44.253 42.059 -0.511 0.000 1.403 84 L HN 0.300 nan 8.230 nan 0.000 0.419 85 V N -0.281 119.535 119.914 -0.164 0.000 2.540 85 V HA 0.314 4.434 4.120 -0.000 0.000 0.302 85 V C -1.087 175.078 176.094 0.119 0.000 1.035 85 V CA -0.530 61.768 62.300 -0.003 0.000 0.873 85 V CB 1.897 33.734 31.823 0.023 0.000 0.992 85 V HN 0.661 nan 8.190 nan 0.000 0.428 86 D N 6.559 127.094 120.400 0.225 0.000 2.396 86 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 86 D C -1.466 174.827 176.300 -0.012 0.000 1.121 86 D CA -2.216 51.865 54.000 0.135 0.000 0.853 86 D CB 2.142 43.018 40.800 0.127 0.000 1.043 86 D HN 0.259 nan 8.370 nan 0.000 0.500 87 P HA -0.044 nan 4.420 nan 0.000 0.234 87 P C 0.875 178.051 177.300 -0.207 0.000 1.167 87 P CA 0.507 63.414 63.100 -0.322 0.000 0.763 87 P CB 0.477 31.585 31.700 -0.986 0.000 0.835 88 K N 0.458 120.777 120.400 -0.135 0.000 2.155 88 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 88 K C 1.835 178.407 176.600 -0.046 0.000 1.052 88 K CA 1.213 57.447 56.287 -0.087 0.000 0.948 88 K CB -0.048 32.407 32.500 -0.074 0.000 0.728 88 K HN 0.090 nan 8.250 nan 0.000 0.448 89 K N -0.801 119.582 120.400 -0.028 0.000 2.367 89 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 89 K C -0.044 176.564 176.600 0.013 0.000 1.027 89 K CA -0.177 56.106 56.287 -0.005 0.000 1.075 89 K CB 0.543 33.042 32.500 -0.001 0.000 0.845 89 K HN 0.058 nan 8.250 nan 0.000 0.529 90 C N 2.451 121.762 119.300 0.019 0.000 2.651 90 C HA 0.168 4.628 4.460 -0.000 0.000 0.410 90 C C 1.539 176.562 174.990 0.055 0.000 1.372 90 C CA -0.755 58.292 59.018 0.049 0.000 1.707 90 C CB -1.050 26.741 27.740 0.087 0.000 2.501 90 C HN 0.563 nan 8.230 nan 0.000 0.598 91 I N 4.329 124.927 120.570 0.047 0.000 3.861 91 I HA 0.386 4.556 4.170 -0.000 0.000 0.329 91 I C 1.254 177.398 176.117 0.045 0.000 1.321 91 I CA 0.475 61.800 61.300 0.041 0.000 1.126 91 I CB -0.532 37.484 38.000 0.028 0.000 1.018 91 I HN 0.827 nan 8.210 nan 0.000 0.407 92 A N 1.457 124.312 122.820 0.058 0.000 2.511 92 A HA -0.276 4.044 4.320 -0.000 0.000 0.297 92 A C 1.513 179.116 177.584 0.032 0.000 1.476 92 A CA 1.094 53.161 52.037 0.050 0.000 0.757 92 A CB -2.384 16.649 19.000 0.056 0.000 1.072 92 A HN 1.029 nan 8.150 nan 0.000 0.413 93 C N -2.590 116.727 119.300 0.027 0.000 2.563 93 C HA 0.534 4.994 4.460 -0.000 0.000 0.268 93 C C 2.332 177.332 174.990 0.015 0.000 1.365 93 C CA 0.460 59.490 59.018 0.020 0.000 1.754 93 C CB -0.745 27.006 27.740 0.018 0.000 1.932 93 C HN 2.613 nan 8.230 nan 0.000 0.536 94 G N 0.681 109.491 108.800 0.016 0.000 2.162 94 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 94 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 94 G C 1.240 176.145 174.900 0.008 0.000 0.976 94 G CA 0.776 45.882 45.100 0.011 0.000 0.655 94 G HN 1.332 nan 8.290 nan 0.000 0.533 95 A N -0.049 122.776 122.820 0.010 0.000 1.940 95 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 95 A C 2.870 180.457 177.584 0.005 0.000 1.176 95 A CA 2.677 54.719 52.037 0.007 0.000 0.631 95 A CB -1.186 17.819 19.000 0.010 0.000 0.814 95 A HN 1.765 nan 8.150 nan 0.000 0.446 96 C N -1.182 118.122 119.300 0.006 0.000 2.440 96 C HA 0.093 4.553 4.460 -0.000 0.000 0.278 96 C C 2.374 177.366 174.990 0.003 0.000 1.295 96 C CA 0.628 59.647 59.018 0.002 0.000 1.738 96 C CB -1.575 26.164 27.740 -0.002 0.000 1.987 96 C HN 0.508 nan 8.230 nan 0.000 0.492 97 I N 2.329 122.902 120.570 0.004 0.000 2.226 97 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 97 I C 3.093 179.212 176.117 0.004 0.000 1.100 97 I CA 1.627 62.933 61.300 0.010 0.000 1.374 97 I CB -0.515 37.493 38.000 0.012 0.000 1.057 97 I HN 0.371 nan 8.210 nan 0.000 0.413 98 A N 0.532 123.352 122.820 0.000 0.000 1.933 98 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 98 A C 2.402 179.978 177.584 -0.013 0.000 1.175 98 A CA 1.929 53.962 52.037 -0.006 0.000 0.628 98 A CB -0.728 18.269 19.000 -0.004 0.000 0.814 98 A HN 0.442 nan 8.150 nan 0.000 0.444 99 A N -1.839 120.976 122.820 -0.009 0.000 2.178 99 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 99 A C 1.229 178.803 177.584 -0.017 0.000 1.157 99 A CA 0.597 52.627 52.037 -0.013 0.000 0.780 99 A CB -0.924 18.074 19.000 -0.004 0.000 0.828 99 A HN 0.636 nan 8.150 nan 0.000 0.476 100 C N 1.421 120.718 119.300 -0.005 0.000 2.566 100 C HA 0.472 4.932 4.460 -0.000 0.000 0.393 100 C C -1.309 173.644 174.990 -0.061 0.000 1.309 100 C CA -1.290 57.737 59.018 0.015 0.000 1.801 100 C CB 0.173 27.950 27.740 0.061 0.000 2.493 100 C HN 0.394 nan 8.230 nan 0.000 0.575 101 P HA 0.126 nan 4.420 nan 0.000 0.249 101 P C -0.229 176.690 177.300 -0.635 0.000 1.229 101 P CA 0.941 63.726 63.100 -0.525 0.000 0.788 101 P CB -0.064 31.135 31.700 -0.836 0.000 1.072 102 Y N -1.449 118.900 120.300 0.082 0.000 2.500 102 Y HA 0.175 4.725 4.550 -0.000 0.000 0.246 102 Y C 0.402 176.450 175.900 0.247 0.000 1.146 102 Y CA -0.504 57.685 58.100 0.148 0.000 1.230 102 Y CB -0.043 38.492 38.460 0.125 0.000 1.214 102 Y HN -0.179 nan 8.280 nan 0.000 0.526 103 D N 0.129 120.684 120.400 0.258 0.000 2.870 103 D HA -0.213 4.427 4.640 -0.000 0.000 0.228 103 D C 1.150 177.640 176.300 0.316 0.000 1.147 103 D CA 0.868 54.976 54.000 0.179 0.000 0.757 103 D CB -1.068 39.753 40.800 0.036 0.000 1.091 103 D HN 0.503 nan 8.370 nan 0.000 0.429 104 A N -0.347 122.720 122.820 0.413 0.000 2.169 104 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 104 A C 1.148 178.921 177.584 0.315 0.000 1.153 104 A CA 0.497 52.821 52.037 0.478 0.000 0.756 104 A CB 0.413 19.578 19.000 0.276 0.000 0.813 104 A HN 0.164 nan 8.150 nan 0.000 0.471 105 R N -0.357 120.256 120.500 0.188 0.000 2.407 105 R HA 0.556 4.896 4.340 -0.000 0.000 0.303 105 R C -1.257 175.108 176.300 0.109 0.000 0.981 105 R CA -0.418 55.720 56.100 0.064 0.000 0.905 105 R CB 1.005 31.309 30.300 0.006 0.000 1.099 105 R HN 0.510 nan 8.270 nan 0.000 0.459 106 Y N -0.771 119.550 120.300 0.035 0.000 2.615 106 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 106 Y C -1.125 174.767 175.900 -0.013 0.000 1.089 106 Y CA -1.683 56.416 58.100 -0.002 0.000 1.049 106 Y CB 0.840 39.285 38.460 -0.025 0.000 1.296 106 Y HN 0.358 nan 8.280 nan 0.000 0.470 107 L N 3.859 125.162 121.223 0.132 0.000 2.315 107 L HA 0.283 4.623 4.340 -0.000 0.000 0.283 107 L C -0.049 176.889 176.870 0.113 0.000 1.089 107 L CA 0.012 54.883 54.840 0.051 0.000 0.833 107 L CB -0.260 41.820 42.059 0.034 0.000 1.170 107 L HN 0.835 nan 8.230 nan 0.000 0.442 108 H N 7.391 126.385 119.070 -0.127 0.000 2.732 108 H HA 0.218 4.774 4.556 -0.000 0.000 0.351 108 H C -1.864 173.345 175.328 -0.197 0.000 1.090 108 H CA -1.694 54.248 56.048 -0.177 0.000 1.431 108 H CB 1.519 30.903 29.762 -0.629 0.000 1.447 108 H HN 0.523 nan 8.280 nan 0.000 0.582 109 P HA -0.057 nan 4.420 nan 0.000 0.231 109 P C 0.417 177.782 177.300 0.109 0.000 1.158 109 P CA 0.856 63.959 63.100 0.004 0.000 0.763 109 P CB 0.049 31.704 31.700 -0.075 0.000 0.805 110 A N -0.370 122.591 122.820 0.236 0.000 2.415 110 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 110 A C 1.445 179.066 177.584 0.062 0.000 1.299 110 A CA 0.320 52.412 52.037 0.091 0.000 0.899 110 A CB -1.026 17.995 19.000 0.036 0.000 0.997 110 A HN 0.216 nan 8.150 nan 0.000 0.506 111 G N -0.942 107.861 108.800 0.006 0.000 2.160 111 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 111 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 111 G C -0.180 174.802 174.900 0.137 0.000 1.022 111 G CA 0.645 45.781 45.100 0.061 0.000 0.741 111 G HN 1.723 nan 8.290 nan 0.000 0.508 112 Y N -3.371 116.954 120.300 0.042 0.000 2.609 112 Y HA 0.722 5.272 4.550 -0.000 0.000 0.336 112 Y C -0.208 175.701 175.900 0.015 0.000 1.129 112 Y CA -1.871 56.236 58.100 0.011 0.000 1.040 112 Y CB 0.916 39.362 38.460 -0.022 0.000 1.310 112 Y HN 0.286 nan 8.280 nan 0.000 0.460 113 V N 2.373 122.355 119.914 0.113 0.000 2.583 113 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 113 V C 0.051 176.103 176.094 -0.069 0.000 1.051 113 V CA 0.210 62.490 62.300 -0.033 0.000 1.010 113 V CB 1.011 32.822 31.823 -0.018 0.000 0.988 113 V HN 0.873 nan 8.190 nan 0.000 0.478 114 S N 3.588 119.049 115.700 -0.400 0.000 2.661 114 S HA 0.905 5.375 4.470 -0.000 0.000 0.285 114 S C -0.905 173.236 174.600 -0.764 0.000 1.138 114 S CA -0.763 57.150 58.200 -0.479 0.000 0.855 114 S CB 1.791 64.784 63.200 -0.345 0.000 1.136 114 S HN 0.956 nan 8.310 nan 0.000 0.484 115 K N -0.681 119.518 120.400 -0.335 0.000 2.999 115 K HA 0.290 4.610 4.320 -0.000 0.000 0.295 115 K C -0.834 175.812 176.600 0.078 0.000 1.082 115 K CA -0.865 55.376 56.287 -0.075 0.000 0.816 115 K CB 0.025 32.468 32.500 -0.094 0.000 1.492 115 K HN 0.731 nan 8.250 nan 0.000 0.362 116 C N 0.878 120.260 119.300 0.136 0.000 2.641 116 C HA 0.179 4.639 4.460 -0.000 0.000 0.412 116 C C 1.073 176.149 174.990 0.143 0.000 1.312 116 C CA 1.397 60.510 59.018 0.158 0.000 1.838 116 C CB -0.350 27.483 27.740 0.155 0.000 2.682 116 C HN 0.796 nan 8.230 nan 0.000 0.627 117 T N 4.268 118.953 114.554 0.218 0.000 3.111 117 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 117 T C 0.365 175.194 174.700 0.216 0.000 0.983 117 T CA -0.186 62.039 62.100 0.208 0.000 0.900 117 T CB -0.437 68.531 68.868 0.166 0.000 1.132 117 T HN 0.758 nan 8.240 nan 0.000 0.531 118 F N 0.519 120.480 119.950 0.019 0.000 3.093 118 F HA -0.270 4.257 4.527 -0.000 0.000 0.283 118 F C 1.061 176.673 175.800 -0.313 0.000 0.848 118 F CA 0.321 58.172 58.000 -0.249 0.000 1.059 118 F CB -2.419 36.295 39.000 -0.477 0.000 1.191 118 F HN 0.328 nan 8.300 nan 0.000 0.514 119 C N -0.625 118.660 119.300 -0.025 0.000 4.056 119 C HA -0.092 4.368 4.460 -0.000 0.000 0.302 119 C C 2.215 177.037 174.990 -0.280 0.000 1.356 119 C CA 0.782 59.675 59.018 -0.210 0.000 2.074 119 C CB -2.288 25.223 27.740 -0.381 0.000 1.328 119 C HN 0.936 nan 8.230 nan 0.000 0.684 120 A N 1.211 123.992 122.820 -0.066 0.000 1.903 120 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 120 A C 2.016 179.569 177.584 -0.052 0.000 1.191 120 A CA 2.249 54.266 52.037 -0.034 0.000 0.638 120 A CB -0.732 18.307 19.000 0.065 0.000 0.823 120 A HN 1.084 nan 8.150 nan 0.000 0.451 121 H N -1.046 118.020 119.070 -0.007 0.000 2.460 121 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 121 H C 1.942 177.256 175.328 -0.022 0.000 1.103 121 H CA 1.645 57.690 56.048 -0.005 0.000 1.292 121 H CB -0.321 29.443 29.762 0.003 0.000 1.376 121 H HN 0.544 nan 8.280 nan 0.000 0.531 122 R N 0.058 120.248 120.500 -0.517 0.000 2.156 122 R HA 0.215 4.555 4.340 -0.000 0.000 0.207 122 R C 2.843 179.016 176.300 -0.211 0.000 1.040 122 R CA 0.334 56.227 56.100 -0.344 0.000 1.013 122 R CB 0.300 30.327 30.300 -0.455 0.000 0.931 122 R HN 0.231 nan 8.270 nan 0.000 0.465 123 L N 1.420 122.505 121.223 -0.231 0.000 2.083 123 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 123 L C 2.555 179.395 176.870 -0.050 0.000 1.083 123 L CA 1.562 56.306 54.840 -0.161 0.000 0.752 123 L CB -0.535 41.386 42.059 -0.230 0.000 0.899 123 L HN 0.347 nan 8.230 nan 0.000 0.433 124 E N 0.185 120.368 120.200 -0.028 0.000 2.107 124 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 124 E C 1.318 177.926 176.600 0.013 0.000 0.982 124 E CA 0.712 57.123 56.400 0.018 0.000 0.809 124 E CB -0.111 29.611 29.700 0.036 0.000 0.756 124 E HN 0.300 nan 8.360 nan 0.000 0.459 125 K N 0.524 120.922 120.400 -0.003 0.000 2.551 125 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 125 K C 0.938 177.535 176.600 -0.004 0.000 1.027 125 K CA 0.700 56.988 56.287 0.003 0.000 1.059 125 K CB 0.305 32.810 32.500 0.007 0.000 0.831 125 K HN 0.421 nan 8.250 nan 0.000 0.508 126 G N 1.885 110.681 108.800 -0.007 0.000 2.160 126 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 126 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 126 G C -0.219 174.671 174.900 -0.018 0.000 1.022 126 G CA 0.236 45.336 45.100 0.001 0.000 0.741 126 G HN 0.339 nan 8.290 nan 0.000 0.508 127 K N -0.763 119.603 120.400 -0.056 0.000 2.238 127 K HA 0.742 5.062 4.320 -0.000 0.000 0.239 127 K C 0.645 177.161 176.600 -0.141 0.000 0.987 127 K CA -0.537 55.701 56.287 -0.081 0.000 0.857 127 K CB 2.479 34.926 32.500 -0.087 0.000 1.154 127 K HN 0.526 nan 8.250 nan 0.000 0.439 128 V N -0.905 118.920 119.914 -0.149 0.000 2.743 128 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 128 V C -2.482 173.414 176.094 -0.330 0.000 1.057 128 V CA -2.356 59.799 62.300 -0.241 0.000 1.006 128 V CB 0.687 32.429 31.823 -0.136 0.000 1.024 128 V HN 0.551 nan 8.190 nan 0.000 0.473 129 P HA 0.100 nan 4.420 nan 0.000 0.269 129 P C 0.750 177.899 177.300 -0.252 0.000 1.205 129 P CA 0.824 63.659 63.100 -0.441 0.000 0.780 129 P CB 0.518 31.858 31.700 -0.600 0.000 0.858 130 A N 1.836 124.558 122.820 -0.164 0.000 1.930 130 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 130 A C 2.151 179.686 177.584 -0.081 0.000 1.175 130 A CA 1.927 53.912 52.037 -0.087 0.000 0.627 130 A CB -1.772 17.214 19.000 -0.023 0.000 0.815 130 A HN 0.773 nan 8.150 nan 0.000 0.443 131 C N -2.213 117.035 119.300 -0.087 0.000 2.457 131 C HA 0.069 4.529 4.460 -0.000 0.000 0.278 131 C C 2.324 177.256 174.990 -0.097 0.000 1.309 131 C CA 0.731 59.706 59.018 -0.071 0.000 1.735 131 C CB -1.470 26.241 27.740 -0.050 0.000 1.992 131 C HN 0.276 nan 8.230 nan 0.000 0.493 132 V N 1.130 120.965 119.914 -0.132 0.000 2.453 132 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 132 V C 2.904 178.923 176.094 -0.124 0.000 1.048 132 V CA 2.182 64.406 62.300 -0.127 0.000 1.049 132 V CB -0.784 30.943 31.823 -0.161 0.000 0.672 132 V HN 0.591 nan 8.190 nan 0.000 0.457 133 E N -0.261 119.866 120.200 -0.123 0.000 2.047 133 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 133 E C 2.342 178.872 176.600 -0.117 0.000 0.987 133 E CA 1.730 58.066 56.400 -0.105 0.000 0.799 133 E CB -0.127 29.521 29.700 -0.087 0.000 0.752 133 E HN 0.514 nan 8.360 nan 0.000 0.449 134 T N -0.218 114.273 114.554 -0.106 0.000 2.995 134 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 134 T C 0.844 175.453 174.700 -0.152 0.000 1.091 134 T CA 0.061 62.098 62.100 -0.105 0.000 1.128 134 T CB -0.440 68.386 68.868 -0.069 0.000 0.891 134 T HN 0.167 nan 8.240 nan 0.000 0.492 135 C N 3.577 122.768 119.300 -0.183 0.000 2.551 135 C HA 0.114 4.574 4.460 -0.000 0.000 0.400 135 C C -0.629 174.145 174.990 -0.360 0.000 1.460 135 C CA -1.507 57.379 59.018 -0.220 0.000 1.447 135 C CB 0.113 27.744 27.740 -0.182 0.000 2.401 135 C HN 0.465 nan 8.230 nan 0.000 0.623 136 P HA -0.087 nan 4.420 nan 0.000 0.217 136 P C 1.557 178.775 177.300 -0.137 0.000 1.150 136 P CA 1.922 64.909 63.100 -0.188 0.000 0.832 136 P CB -0.057 31.595 31.700 -0.080 0.000 0.787 137 T N -5.530 108.970 114.554 -0.090 0.000 3.148 137 T HA -0.064 4.286 4.350 -0.000 0.000 0.253 137 T C 0.348 175.139 174.700 0.152 0.000 1.134 137 T CA -0.138 61.991 62.100 0.049 0.000 1.051 137 T CB -1.274 67.601 68.868 0.012 0.000 0.959 137 T HN 0.063 nan 8.240 nan 0.000 0.525 138 Y N -0.765 119.530 120.300 -0.008 0.000 4.079 138 Y HA -0.322 4.228 4.550 -0.000 0.000 0.223 138 Y C 2.057 177.960 175.900 0.005 0.000 1.155 138 Y CA 0.186 58.285 58.100 -0.002 0.000 1.805 138 Y CB -2.724 35.734 38.460 -0.003 0.000 1.571 138 Y HN 0.717 nan 8.280 nan 0.000 0.654 139 C N -0.210 119.125 119.300 0.059 0.000 2.533 139 C HA 0.207 4.667 4.460 -0.000 0.000 0.272 139 C C 1.409 176.428 174.990 0.049 0.000 1.371 139 C CA 0.486 59.542 59.018 0.062 0.000 1.758 139 C CB -0.460 27.311 27.740 0.053 0.000 1.972 139 C HN 0.405 nan 8.230 nan 0.000 0.522 140 R N 2.028 122.539 120.500 0.019 0.000 2.407 140 R HA 0.617 4.957 4.340 -0.000 0.000 0.303 140 R C -0.711 175.609 176.300 0.033 0.000 0.981 140 R CA 0.175 56.289 56.100 0.023 0.000 0.905 140 R CB 0.816 31.117 30.300 0.002 0.000 1.099 140 R HN 0.486 nan 8.270 nan 0.000 0.459 141 T N -0.369 114.218 114.554 0.054 0.000 2.924 141 T HA 0.697 5.047 4.350 -0.000 0.000 0.291 141 T C -0.823 173.949 174.700 0.119 0.000 1.045 141 T CA -0.729 61.414 62.100 0.072 0.000 1.015 141 T CB 1.639 70.536 68.868 0.048 0.000 1.103 141 T HN 0.576 nan 8.240 nan 0.000 0.496 142 F N -0.576 119.327 119.950 -0.078 0.000 2.662 142 F HA 0.793 5.320 4.527 -0.000 0.000 0.312 142 F C 0.058 175.820 175.800 -0.063 0.000 1.113 142 F CA 0.623 58.550 58.000 -0.122 0.000 0.951 142 F CB 1.743 40.609 39.000 -0.223 0.000 1.344 142 F HN 1.249 nan 8.300 nan 0.000 0.462 143 G N 2.179 110.373 108.800 -1.010 0.000 2.350 143 G HA2 0.249 4.209 3.960 -0.000 0.000 0.282 143 G HA3 0.249 4.209 3.960 -0.000 0.000 0.282 143 G C -2.269 172.398 174.900 -0.388 0.000 1.314 143 G CA -0.687 44.124 45.100 -0.482 0.000 0.915 143 G HN 0.761 nan 8.290 nan 0.000 0.499 144 D N 0.267 120.547 120.400 -0.200 0.000 2.313 144 D HA 0.416 5.056 4.640 -0.000 0.000 0.239 144 D C 1.619 177.819 176.300 -0.168 0.000 1.142 144 D CA -0.693 53.169 54.000 -0.229 0.000 0.847 144 D CB 1.201 41.860 40.800 -0.235 0.000 1.082 144 D HN 0.181 nan 8.370 nan 0.000 0.480 145 L N 3.910 125.045 121.223 -0.146 0.000 2.043 145 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 145 L C 1.809 178.618 176.870 -0.102 0.000 1.075 145 L CA 1.848 56.623 54.840 -0.109 0.000 0.752 145 L CB -0.820 41.203 42.059 -0.059 0.000 0.891 145 L HN 0.624 nan 8.230 nan 0.000 0.432 146 E N -1.426 118.713 120.200 -0.101 0.000 2.358 146 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 146 E C 0.375 176.929 176.600 -0.076 0.000 1.010 146 E CA 0.197 56.548 56.400 -0.082 0.000 0.856 146 E CB 0.001 29.654 29.700 -0.079 0.000 0.795 146 E HN 0.334 nan 8.360 nan 0.000 0.504 147 D N 0.813 121.163 120.400 -0.083 0.000 2.347 147 D HA 0.065 4.705 4.640 -0.000 0.000 0.235 147 D C -2.064 174.199 176.300 -0.062 0.000 1.149 147 D CA -2.659 51.301 54.000 -0.066 0.000 0.850 147 D CB 1.383 42.145 40.800 -0.063 0.000 1.061 147 D HN -0.200 nan 8.370 nan 0.000 0.487 148 P HA 0.019 nan 4.420 nan 0.000 0.242 148 P C 0.453 177.729 177.300 -0.041 0.000 1.197 148 P CA 0.438 63.508 63.100 -0.049 0.000 0.765 148 P CB 0.458 32.132 31.700 -0.043 0.000 0.936 149 E N -1.268 118.910 120.200 -0.036 0.000 2.452 149 E HA 0.119 4.469 4.350 -0.000 0.000 0.197 149 E C 0.519 177.104 176.600 -0.026 0.000 1.022 149 E CA 0.173 56.557 56.400 -0.026 0.000 0.890 149 E CB -0.243 29.445 29.700 -0.019 0.000 0.918 149 E HN 0.082 nan 8.360 nan 0.000 0.496 150 S N 2.354 118.031 115.700 -0.038 0.000 2.558 150 S HA 0.003 4.473 4.470 -0.000 0.000 0.291 150 S C -1.565 173.013 174.600 -0.036 0.000 1.306 150 S CA -0.812 57.362 58.200 -0.043 0.000 1.056 150 S CB 0.916 64.069 63.200 -0.077 0.000 0.836 150 S HN -0.040 nan 8.310 nan 0.000 0.504 151 P HA -0.082 nan 4.420 nan 0.000 0.219 151 P C 1.429 178.714 177.300 -0.025 0.000 1.150 151 P CA 0.649 63.746 63.100 -0.005 0.000 0.814 151 P CB -0.066 31.650 31.700 0.026 0.000 0.787 152 V N -1.123 118.756 119.914 -0.058 0.000 2.295 152 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 152 V C 2.380 178.420 176.094 -0.090 0.000 1.049 152 V CA 1.945 64.203 62.300 -0.070 0.000 1.024 152 V CB -2.235 29.525 31.823 -0.104 0.000 0.648 152 V HN 0.038 nan 8.190 nan 0.000 0.447 153 A N 0.322 123.083 122.820 -0.098 0.000 1.908 153 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 153 A C 2.375 179.910 177.584 -0.081 0.000 1.181 153 A CA 2.235 54.211 52.037 -0.102 0.000 0.627 153 A CB -0.542 18.405 19.000 -0.089 0.000 0.818 153 A HN 0.577 nan 8.150 nan 0.000 0.445 154 K N -0.693 119.673 120.400 -0.057 0.000 2.155 154 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 154 K C 2.287 178.865 176.600 -0.037 0.000 1.052 154 K CA 0.924 57.186 56.287 -0.041 0.000 0.948 154 K CB -0.214 32.270 32.500 -0.027 0.000 0.728 154 K HN 0.455 nan 8.250 nan 0.000 0.448 155 A N 1.399 124.197 122.820 -0.036 0.000 1.898 155 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 155 A C 2.116 179.674 177.584 -0.043 0.000 1.183 155 A CA 0.845 52.868 52.037 -0.023 0.000 0.622 155 A CB -0.520 18.477 19.000 -0.005 0.000 0.824 155 A HN 0.110 nan 8.150 nan 0.000 0.444 156 L N -0.389 120.783 121.223 -0.085 0.000 2.012 156 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 156 L C 2.562 179.378 176.870 -0.091 0.000 1.073 156 L CA 1.486 56.248 54.840 -0.129 0.000 0.748 156 L CB -0.373 41.541 42.059 -0.242 0.000 0.891 156 L HN 0.220 nan 8.230 nan 0.000 0.431 157 K N -0.067 120.286 120.400 -0.079 0.000 2.103 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 157 K C 2.000 178.577 176.600 -0.037 0.000 1.048 157 K CA 1.599 57.852 56.287 -0.057 0.000 0.930 157 K CB -0.468 32.002 32.500 -0.050 0.000 0.716 157 K HN 0.338 nan 8.250 nan 0.000 0.444 158 A N 0.917 123.720 122.820 -0.029 0.000 2.123 158 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 158 A C 1.077 178.656 177.584 -0.007 0.000 1.152 158 A CA 0.573 52.600 52.037 -0.015 0.000 0.728 158 A CB -0.212 18.782 19.000 -0.010 0.000 0.814 158 A HN 0.236 nan 8.150 nan 0.000 0.464 159 A N -0.075 122.740 122.820 -0.009 0.000 2.483 159 A HA 0.322 4.642 4.320 -0.000 0.000 0.238 159 A C 0.953 178.541 177.584 0.006 0.000 1.070 159 A CA 0.395 52.435 52.037 0.005 0.000 0.770 159 A CB 0.202 19.206 19.000 0.008 0.000 1.008 159 A HN 0.293 nan 8.150 nan 0.000 0.497 160 E N 0.303 120.512 120.200 0.016 0.000 2.170 160 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 160 E C 0.679 177.290 176.600 0.019 0.000 0.981 160 E CA 1.253 57.662 56.400 0.015 0.000 0.830 160 E CB 0.084 29.795 29.700 0.018 0.000 0.775 160 E HN 0.741 nan 8.360 nan 0.000 0.470 161 R N -2.055 118.463 120.500 0.030 0.000 2.643 161 R HA 0.623 4.963 4.340 -0.000 0.000 0.269 161 R C -1.580 174.756 176.300 0.060 0.000 1.037 161 R CA -0.882 55.242 56.100 0.040 0.000 0.894 161 R CB 1.450 31.776 30.300 0.043 0.000 1.238 161 R HN -0.165 nan 8.270 nan 0.000 0.459 162 V N 1.685 121.641 119.914 0.071 0.000 2.638 162 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 162 V C -1.064 175.122 176.094 0.153 0.000 1.052 162 V CA -0.613 61.754 62.300 0.112 0.000 0.885 162 V CB 1.883 33.745 31.823 0.065 0.000 0.999 162 V HN 0.887 nan 8.190 nan 0.000 0.424 163 D N 2.114 122.643 120.400 0.214 0.000 2.559 163 D HA 0.827 5.467 4.640 -0.000 0.000 0.250 163 D C -1.238 175.221 176.300 0.266 0.000 1.135 163 D CA -0.408 53.719 54.000 0.211 0.000 0.955 163 D CB 2.635 43.536 40.800 0.168 0.000 1.442 163 D HN 0.398 nan 8.370 nan 0.000 0.471 164 V N 0.661 120.702 119.914 0.213 0.000 3.120 164 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 164 V C -1.201 174.997 176.094 0.172 0.000 1.238 164 V CA -0.776 61.622 62.300 0.164 0.000 1.008 164 V CB 2.193 34.056 31.823 0.067 0.000 1.064 164 V HN 0.414 nan 8.190 nan 0.000 0.434 165 L N 5.167 126.497 121.223 0.179 0.000 2.380 165 L HA 0.510 4.849 4.340 -0.000 0.000 0.273 165 L C 0.823 177.884 176.870 0.317 0.000 1.138 165 L CA -0.353 54.628 54.840 0.235 0.000 0.832 165 L CB 0.429 42.654 42.059 0.277 0.000 1.124 165 L HN 0.678 nan 8.230 nan 0.000 0.454 166 R N 1.760 122.409 120.500 0.248 0.000 3.158 166 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 166 R C -1.817 174.580 176.300 0.162 0.000 0.900 166 R CA 0.237 56.441 56.100 0.174 0.000 0.618 166 R CB -1.234 29.132 30.300 0.111 0.000 1.061 166 R HN 0.585 nan 8.270 nan 0.000 0.471 167 P HA -0.210 nan 4.420 nan 0.000 0.218 167 P C 1.256 178.605 177.300 0.080 0.000 1.149 167 P CA 1.382 64.545 63.100 0.104 0.000 0.817 167 P CB 0.002 31.756 31.700 0.091 0.000 0.785 168 E N -0.082 120.157 120.200 0.064 0.000 2.396 168 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 168 E C 0.717 177.340 176.600 0.038 0.000 1.023 168 E CA 0.831 57.258 56.400 0.044 0.000 0.857 168 E CB -0.571 29.148 29.700 0.032 0.000 0.775 168 E HN 0.345 nan 8.360 nan 0.000 0.525 169 Q N -0.092 119.736 119.800 0.046 0.000 2.316 169 Q HA 0.273 4.613 4.340 -0.000 0.000 0.215 169 Q C 1.368 177.397 176.000 0.048 0.000 1.020 169 Q CA 0.504 56.327 55.803 0.033 0.000 0.970 169 Q CB 0.744 29.490 28.738 0.014 0.000 1.187 169 Q HN 0.285 nan 8.270 nan 0.000 0.546 170 G N -0.216 108.607 108.800 0.038 0.000 2.559 170 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 170 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 170 G C 1.294 176.227 174.900 0.055 0.000 1.126 170 G CA 1.306 46.431 45.100 0.042 0.000 0.778 170 G HN 0.719 nan 8.290 nan 0.000 0.543 171 T N -0.998 113.604 114.554 0.079 0.000 2.915 171 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 171 T C 1.322 176.053 174.700 0.051 0.000 1.071 171 T CA 0.669 62.818 62.100 0.081 0.000 1.132 171 T CB -0.212 68.743 68.868 0.145 0.000 0.878 171 T HN 0.372 nan 8.240 nan 0.000 0.479 172 R N 0.372 120.900 120.500 0.046 0.000 3.144 172 R HA -0.080 4.260 4.340 -0.000 0.000 0.255 172 R C -2.690 173.585 176.300 -0.042 0.000 0.949 172 R CA 0.281 56.397 56.100 0.027 0.000 0.649 172 R CB -2.395 27.933 30.300 0.046 0.000 1.229 172 R HN 0.423 nan 8.270 nan 0.000 0.440 173 P HA -0.045 nan 4.420 nan 0.000 0.262 173 P C 0.295 177.310 177.300 -0.476 0.000 1.182 173 P CA 0.435 63.366 63.100 -0.282 0.000 0.761 173 P CB 0.479 31.976 31.700 -0.339 0.000 0.795 174 K N 2.363 122.524 120.400 -0.398 0.000 2.675 174 K HA 0.196 4.516 4.320 -0.000 0.000 0.213 174 K C -0.384 175.969 176.600 -0.412 0.000 1.074 174 K CA -0.309 55.742 56.287 -0.393 0.000 1.172 174 K CB 0.186 32.695 32.500 0.016 0.000 0.927 174 K HN 0.269 nan 8.250 nan 0.000 0.471 175 L N 0.579 121.391 121.223 -0.685 0.000 2.404 175 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 175 L C -1.605 174.804 176.870 -0.768 0.000 0.980 175 L CA -0.776 53.785 54.840 -0.465 0.000 0.836 175 L CB 0.424 42.291 42.059 -0.320 0.000 1.238 175 L HN -0.047 nan 8.230 nan 0.000 0.408 176 F N 5.014 124.818 119.950 -0.242 0.000 2.427 176 F HA 0.474 5.001 4.527 -0.000 0.000 0.346 176 F C -0.444 175.208 175.800 -0.247 0.000 1.120 176 F CA -0.424 57.459 58.000 -0.196 0.000 1.033 176 F CB 1.308 40.264 39.000 -0.074 0.000 1.126 176 F HN 0.336 nan 8.300 nan 0.000 0.462 177 Y N 4.141 124.537 120.300 0.160 0.000 2.350 177 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 177 Y C 0.726 176.693 175.900 0.111 0.000 1.006 177 Y CA -0.584 57.577 58.100 0.102 0.000 1.166 177 Y CB 0.666 39.161 38.460 0.059 0.000 1.168 177 Y HN 0.508 nan 8.280 nan 0.000 0.502 178 L N 1.743 123.103 121.223 0.228 0.000 2.563 178 L HA 0.068 4.408 4.340 -0.000 0.000 0.150 178 L C 0.424 177.375 176.870 0.136 0.000 1.484 178 L CA -0.415 54.517 54.840 0.153 0.000 3.029 178 L CB -0.252 41.867 42.059 0.101 0.000 2.995 178 L HN 0.557 nan 8.230 nan 0.000 0.944 179 N N 1.358 120.118 118.700 0.100 0.000 2.657 179 N HA 0.188 4.928 4.740 -0.000 0.000 0.308 179 N C -0.305 175.249 175.510 0.074 0.000 1.212 179 N CA -0.215 52.881 53.050 0.078 0.000 1.157 179 N CB -0.262 38.261 38.487 0.060 0.000 1.462 179 N HN 0.438 nan 8.380 nan 0.000 0.509 180 A N 2.377 125.241 122.820 0.073 0.000 2.580 180 A HA -0.014 4.306 4.320 -0.000 0.000 0.244 180 A C -0.338 177.264 177.584 0.030 0.000 1.045 180 A CA -0.863 51.201 52.037 0.044 0.000 0.761 180 A CB 0.293 19.311 19.000 0.030 0.000 0.962 180 A HN 0.418 nan 8.150 nan 0.000 0.512 181 P HA -0.060 nan 4.420 nan 0.000 0.217 181 P C 0.741 178.040 177.300 -0.001 0.000 1.151 181 P CA 1.096 64.206 63.100 0.017 0.000 0.828 181 P CB 0.094 31.806 31.700 0.020 0.000 0.788 182 S N -0.432 115.259 115.700 -0.015 0.000 2.537 182 S HA 0.181 4.651 4.470 -0.000 0.000 0.275 182 S C 1.204 175.800 174.600 -0.008 0.000 1.272 182 S CA -0.612 57.577 58.200 -0.018 0.000 1.050 182 S CB 0.697 63.878 63.200 -0.031 0.000 0.961 182 S HN -0.095 nan 8.310 nan 0.000 0.496 183 K N 2.824 123.221 120.400 -0.006 0.000 2.211 183 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 183 K C 1.269 177.869 176.600 0.001 0.000 1.047 183 K CA 1.267 57.553 56.287 -0.001 0.000 0.935 183 K CB -0.039 32.459 32.500 -0.004 0.000 0.728 183 K HN 0.584 nan 8.250 nan 0.000 0.452 184 K N -0.013 120.385 120.400 -0.004 0.000 2.444 184 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 184 K C 0.601 177.202 176.600 0.002 0.000 1.024 184 K CA 0.236 56.522 56.287 -0.001 0.000 1.077 184 K CB 0.751 33.248 32.500 -0.006 0.000 0.833 184 K HN 0.286 nan 8.250 nan 0.000 0.517 185 G N 1.346 110.147 108.800 0.001 0.000 2.548 185 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.208 185 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.208 185 G C -0.714 174.177 174.900 -0.015 0.000 1.308 185 G CA -1.044 44.059 45.100 0.005 0.000 0.924 185 G HN 0.079 nan 8.290 nan 0.000 0.540 186 L N 0.906 122.117 121.223 -0.020 0.000 2.499 186 L HA 0.259 4.599 4.340 -0.000 0.000 0.273 186 L C 1.574 178.414 176.870 -0.049 0.000 1.195 186 L CA 0.024 54.828 54.840 -0.061 0.000 0.882 186 L CB 0.141 42.153 42.059 -0.078 0.000 1.133 186 L HN 0.670 nan 8.230 nan 0.000 0.483 187 T N 4.669 119.181 114.554 -0.069 0.000 2.934 187 T HA 0.137 4.487 4.350 -0.000 0.000 0.306 187 T C 0.243 174.919 174.700 -0.041 0.000 1.042 187 T CA 0.204 62.268 62.100 -0.060 0.000 1.145 187 T CB 0.071 68.889 68.868 -0.084 0.000 0.982 187 T HN 0.498 nan 8.240 nan 0.000 0.544 188 R N 2.360 122.842 120.500 -0.029 0.000 2.795 188 R HA 0.274 4.614 4.340 -0.000 0.000 0.275 188 R C 1.043 177.331 176.300 -0.019 0.000 0.981 188 R CA -0.836 55.257 56.100 -0.013 0.000 0.917 188 R CB 1.443 31.742 30.300 -0.002 0.000 1.202 188 R HN 0.707 nan 8.270 nan 0.000 0.469 189 E N 0.975 121.169 120.200 -0.010 0.000 2.150 189 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 189 E C 1.066 177.662 176.600 -0.007 0.000 0.985 189 E CA 1.664 58.055 56.400 -0.014 0.000 0.814 189 E CB 0.272 29.971 29.700 -0.001 0.000 0.752 189 E HN 0.655 nan 8.360 nan 0.000 0.466 190 S N 0.513 116.215 115.700 0.004 0.000 2.402 190 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 190 S C 1.664 176.269 174.600 0.008 0.000 1.021 190 S CA 0.639 58.847 58.200 0.015 0.000 0.974 190 S CB -0.107 63.102 63.200 0.014 0.000 0.800 190 S HN 0.240 nan 8.310 nan 0.000 0.484 191 E N 0.823 121.018 120.200 -0.008 0.000 2.418 191 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 191 E C 1.716 178.292 176.600 -0.039 0.000 1.026 191 E CA 0.573 56.963 56.400 -0.016 0.000 0.862 191 E CB -0.050 29.639 29.700 -0.020 0.000 0.799 191 E HN 0.519 nan 8.360 nan 0.000 0.518 192 V N -0.566 119.308 119.914 -0.067 0.000 2.423 192 V HA -0.084 4.036 4.120 -0.000 0.000 0.233 192 V C 0.672 176.662 176.094 -0.173 0.000 1.067 192 V CA 1.036 63.237 62.300 -0.165 0.000 1.073 192 V CB -0.238 31.445 31.823 -0.234 0.000 0.715 192 V HN 0.198 nan 8.190 nan 0.000 0.485 193 H N -0.117 118.948 119.070 -0.008 0.000 2.348 193 H HA 0.688 5.244 4.556 -0.000 0.000 0.232 193 H C -0.025 175.299 175.328 -0.006 0.000 1.419 193 H CA 0.433 56.477 56.048 -0.007 0.000 1.416 193 H CB 0.109 29.866 29.762 -0.007 0.000 1.510 193 H HN 0.730 nan 8.280 nan 0.000 0.507 194 H N 0.000 119.128 119.070 0.097 0.000 2.539 194 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 194 H CA 0.000 nan 56.048 nan 0.000 1.023 194 H CB 0.000 nan 29.762 nan 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496