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 2abk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKAKRLEIL TRLRENNPHP TTELNFSSPF ELLIAVLLSA QATDVSVNKA DATA SEQUENCE TAKLYPVANT PAAMLELGVE GVKTYIKTIG LYNSKAENII KTCRILLEQH DATA SEQUENCE NGEVPEDRAA LEALPGVGRK TANVVLNTAF GWPTIAVDTH IFRVCNRTQF DATA SEQUENCE APGKNVEQVE EKLLKVVPAE FKVDCHHWLI LHGRYTCIAR KPRCGSCIIE DATA SEQUENCE DLCEYKEKVD I 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 N N 0.134 118.788 118.700 -0.076 0.000 2.972 2 N HA 0.427 5.166 4.740 -0.001 0.000 0.262 2 N C -0.525 174.928 175.510 -0.096 0.000 1.478 2 N CA -0.558 52.445 53.050 -0.077 0.000 0.841 2 N CB 0.737 39.194 38.487 -0.049 0.000 1.512 2 N HN 0.823 nan 8.380 nan 0.000 0.548 3 K N -0.450 119.901 120.400 -0.081 0.000 2.044 3 K HA -0.161 4.158 4.320 -0.001 0.000 0.210 3 K C 1.601 178.167 176.600 -0.057 0.000 1.049 3 K CA 2.065 58.307 56.287 -0.075 0.000 0.927 3 K CB -0.616 31.857 32.500 -0.045 0.000 0.713 3 K HN 0.605 nan 8.250 nan 0.000 0.443 4 A N 1.169 123.966 122.820 -0.039 0.000 1.902 4 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 4 A C 2.044 179.608 177.584 -0.034 0.000 1.181 4 A CA 1.716 53.736 52.037 -0.027 0.000 0.623 4 A CB -0.393 18.595 19.000 -0.019 0.000 0.818 4 A HN 0.341 nan 8.150 nan 0.000 0.443 5 K N -0.599 119.777 120.400 -0.040 0.000 2.057 5 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 5 K C 2.339 178.923 176.600 -0.027 0.000 1.050 5 K CA 1.102 57.370 56.287 -0.032 0.000 0.935 5 K CB -0.134 32.349 32.500 -0.028 0.000 0.715 5 K HN 0.417 nan 8.250 nan 0.000 0.439 6 R N 0.328 120.789 120.500 -0.065 0.000 2.091 6 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 6 R C 2.352 178.640 176.300 -0.020 0.000 1.136 6 R CA 1.289 57.355 56.100 -0.056 0.000 0.959 6 R CB -0.418 29.692 30.300 -0.317 0.000 0.856 6 R HN 0.165 nan 8.270 nan 0.000 0.437 7 L N 1.351 122.530 121.223 -0.072 0.000 2.093 7 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 7 L C 2.175 178.969 176.870 -0.127 0.000 1.085 7 L CA 1.883 56.660 54.840 -0.106 0.000 0.755 7 L CB -0.364 41.681 42.059 -0.023 0.000 0.904 7 L HN 0.044 nan 8.230 nan 0.000 0.435 8 E N -0.106 120.047 120.200 -0.078 0.000 2.106 8 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 8 E C 2.077 178.596 176.600 -0.135 0.000 0.984 8 E CA 1.604 57.953 56.400 -0.085 0.000 0.806 8 E CB -0.389 29.280 29.700 -0.053 0.000 0.750 8 E HN 0.608 nan 8.360 nan 0.000 0.458 9 I N 0.214 120.712 120.570 -0.120 0.000 2.127 9 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 9 I C 2.275 178.180 176.117 -0.353 0.000 1.075 9 I CA 1.158 62.346 61.300 -0.187 0.000 1.334 9 I CB -0.262 37.690 38.000 -0.079 0.000 1.040 9 I HN 0.186 nan 8.210 nan 0.000 0.405 10 L N -0.240 120.734 121.223 -0.416 0.000 2.083 10 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 10 L C 2.596 179.054 176.870 -0.686 0.000 1.083 10 L CA 1.500 55.892 54.840 -0.747 0.000 0.752 10 L CB -0.949 40.418 42.059 -1.153 0.000 0.899 10 L HN 0.276 nan 8.230 nan 0.000 0.433 11 T N -0.667 113.649 114.554 -0.397 0.000 2.720 11 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 11 T C 2.037 176.618 174.700 -0.198 0.000 1.037 11 T CA 1.268 63.281 62.100 -0.145 0.000 1.144 11 T CB -0.163 68.676 68.868 -0.048 0.000 0.864 11 T HN 0.305 nan 8.240 nan 0.000 0.444 12 R N 0.454 120.809 120.500 -0.243 0.000 2.075 12 R HA 0.094 4.434 4.340 -0.001 0.000 0.232 12 R C 2.529 178.633 176.300 -0.327 0.000 1.126 12 R CA 0.938 56.902 56.100 -0.227 0.000 0.963 12 R CB -0.578 29.605 30.300 -0.194 0.000 0.858 12 R HN 0.350 nan 8.270 nan 0.000 0.435 13 L N 0.237 121.134 121.223 -0.543 0.000 2.042 13 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 13 L C 2.803 179.139 176.870 -0.889 0.000 1.076 13 L CA 1.427 55.778 54.840 -0.816 0.000 0.749 13 L CB -0.414 40.925 42.059 -1.200 0.000 0.893 13 L HN 0.193 nan 8.230 nan 0.000 0.432 14 R N -0.007 120.016 120.500 -0.795 0.000 2.073 14 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 14 R C 2.280 178.571 176.300 -0.014 0.000 1.134 14 R CA 1.233 57.250 56.100 -0.139 0.000 0.952 14 R CB -0.009 30.351 30.300 0.100 0.000 0.850 14 R HN 0.264 nan 8.270 nan 0.000 0.433 15 E N 0.532 120.688 120.200 -0.073 0.000 2.097 15 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 15 E C 1.658 178.243 176.600 -0.025 0.000 1.000 15 E CA 1.550 57.928 56.400 -0.037 0.000 0.804 15 E CB -0.488 29.183 29.700 -0.049 0.000 0.740 15 E HN 0.388 nan 8.360 nan 0.000 0.454 16 N N 0.805 119.475 118.700 -0.051 0.000 2.120 16 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 16 N C 0.177 175.713 175.510 0.044 0.000 1.024 16 N CA 1.067 54.108 53.050 -0.015 0.000 0.852 16 N CB 0.169 38.629 38.487 -0.045 0.000 1.003 16 N HN 0.061 nan 8.380 nan 0.000 0.424 17 N N -1.471 117.293 118.700 0.106 0.000 2.653 17 N HA 0.215 4.954 4.740 -0.001 0.000 0.261 17 N C -2.555 173.130 175.510 0.292 0.000 1.216 17 N CA -1.335 51.831 53.050 0.194 0.000 0.784 17 N CB 1.419 40.061 38.487 0.259 0.000 1.327 17 N HN -0.090 nan 8.380 nan 0.000 0.539 18 P HA -0.103 nan 4.420 nan 0.000 0.218 18 P C -0.551 176.557 177.300 -0.320 0.000 1.148 18 P CA 1.273 64.303 63.100 -0.116 0.000 0.822 18 P CB 0.110 31.605 31.700 -0.342 0.000 0.784 19 H N -1.637 117.519 119.070 0.143 0.000 2.448 19 H HA 0.266 4.822 4.556 0.000 0.000 0.237 19 H C -2.291 173.031 175.328 -0.010 0.000 1.391 19 H CA -2.361 53.708 56.048 0.035 0.000 1.477 19 H CB 0.181 29.958 29.762 0.025 0.000 1.520 19 H HN 0.198 nan 8.280 nan 0.000 0.502 20 P HA 0.156 nan 4.420 nan 0.000 0.271 20 P C 0.309 177.555 177.300 -0.091 0.000 1.218 20 P CA 0.100 63.178 63.100 -0.036 0.000 0.780 20 P CB 1.935 33.539 31.700 -0.161 0.000 0.901 21 T N -0.260 114.195 114.554 -0.164 0.000 2.754 21 T HA 0.308 4.657 4.350 -0.001 0.000 0.296 21 T C -0.616 173.759 174.700 -0.543 0.000 1.205 21 T CA -0.377 61.447 62.100 -0.460 0.000 1.009 21 T CB 1.142 69.914 68.868 -0.159 0.000 1.368 21 T HN 0.467 nan 8.240 nan 0.000 0.509 22 T N 0.738 114.949 114.554 -0.573 0.000 2.906 22 T HA 0.133 4.482 4.350 -0.001 0.000 0.320 22 T C 1.002 175.709 174.700 0.011 0.000 1.088 22 T CA 0.543 62.559 62.100 -0.141 0.000 1.120 22 T CB 0.281 69.137 68.868 -0.020 0.000 1.000 22 T HN 0.614 nan 8.240 nan 0.000 0.550 23 E N 2.015 122.259 120.200 0.073 0.000 2.479 23 E HA 0.158 4.508 4.350 -0.001 0.000 0.193 23 E C 0.109 176.761 176.600 0.087 0.000 1.049 23 E CA -0.113 56.339 56.400 0.086 0.000 0.870 23 E CB 0.172 29.940 29.700 0.113 0.000 0.944 23 E HN 0.545 nan 8.360 nan 0.000 0.492 24 L N 2.467 123.747 121.223 0.095 0.000 2.367 24 L HA 0.098 4.437 4.340 -0.001 0.000 0.275 24 L C 0.313 177.299 176.870 0.193 0.000 1.129 24 L CA -0.418 54.484 54.840 0.105 0.000 0.839 24 L CB 0.287 42.386 42.059 0.066 0.000 1.133 24 L HN -0.005 nan 8.230 nan 0.000 0.453 25 N N 4.124 122.920 118.700 0.160 0.000 2.497 25 N HA 0.434 5.173 4.740 -0.001 0.000 0.271 25 N C -0.704 175.003 175.510 0.328 0.000 1.142 25 N CA 0.091 53.249 53.050 0.180 0.000 0.965 25 N CB 1.142 39.685 38.487 0.093 0.000 1.077 25 N HN 0.388 nan 8.380 nan 0.000 0.462 26 F N -1.853 118.125 119.950 0.047 0.000 2.678 26 F HA 0.439 4.966 4.527 -0.001 0.000 0.308 26 F C 0.146 175.948 175.800 0.004 0.000 1.118 26 F CA -1.183 56.845 58.000 0.048 0.000 0.959 26 F CB 0.700 39.698 39.000 -0.004 0.000 1.305 26 F HN 0.283 nan 8.300 nan 0.000 0.443 27 S N -0.348 115.286 115.700 -0.111 0.000 2.780 27 S HA 0.535 5.004 4.470 -0.001 0.000 0.248 27 S C -0.295 174.261 174.600 -0.074 0.000 1.036 27 S CA 0.410 58.483 58.200 -0.211 0.000 1.061 27 S CB -0.637 62.499 63.200 -0.106 0.000 1.037 27 S HN 1.491 nan 8.310 nan 0.000 0.584 28 S N -0.217 115.548 115.700 0.108 0.000 2.565 28 S HA 0.632 5.101 4.470 -0.001 0.000 0.269 28 S C -2.930 171.788 174.600 0.196 0.000 1.153 28 S CA -1.053 57.225 58.200 0.130 0.000 0.835 28 S CB 1.124 64.370 63.200 0.076 0.000 1.122 28 S HN -0.109 nan 8.310 nan 0.000 0.462 29 P HA -0.073 nan 4.420 nan 0.000 0.216 29 P C 1.171 178.448 177.300 -0.039 0.000 1.153 29 P CA 1.037 64.066 63.100 -0.118 0.000 0.858 29 P CB -0.093 31.507 31.700 -0.167 0.000 0.789 30 F N 1.024 120.932 119.950 -0.070 0.000 2.102 30 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 30 F C 1.987 177.713 175.800 -0.123 0.000 1.105 30 F CA 1.578 59.528 58.000 -0.083 0.000 1.239 30 F CB -0.718 38.232 39.000 -0.084 0.000 0.991 30 F HN -0.093 nan 8.300 nan 0.000 0.474 31 E N -0.030 120.027 120.200 -0.238 0.000 2.153 31 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 31 E C 2.103 178.631 176.600 -0.120 0.000 0.988 31 E CA 1.270 57.431 56.400 -0.399 0.000 0.811 31 E CB -0.402 29.113 29.700 -0.308 0.000 0.746 31 E HN 0.390 nan 8.360 nan 0.000 0.466 32 L N 0.909 122.050 121.223 -0.135 0.000 2.056 32 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 32 L C 2.195 178.898 176.870 -0.279 0.000 1.078 32 L CA 1.173 55.807 54.840 -0.343 0.000 0.749 32 L CB -0.413 41.157 42.059 -0.815 0.000 0.901 32 L HN 0.115 nan 8.230 nan 0.000 0.433 33 L N -0.604 120.454 121.223 -0.275 0.000 2.042 33 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 33 L C 2.325 179.062 176.870 -0.221 0.000 1.076 33 L CA 1.798 56.502 54.840 -0.227 0.000 0.749 33 L CB -0.652 41.299 42.059 -0.180 0.000 0.893 33 L HN 0.232 nan 8.230 nan 0.000 0.432 34 I N -0.008 120.366 120.570 -0.327 0.000 2.252 34 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 34 I C 2.698 178.775 176.117 -0.066 0.000 1.102 34 I CA 1.409 62.578 61.300 -0.218 0.000 1.385 34 I CB -2.007 35.818 38.000 -0.293 0.000 1.064 34 I HN 0.352 nan 8.210 nan 0.000 0.414 35 A N 0.523 123.336 122.820 -0.011 0.000 1.933 35 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 35 A C 2.552 180.113 177.584 -0.039 0.000 1.175 35 A CA 1.785 53.823 52.037 0.001 0.000 0.628 35 A CB -0.918 18.105 19.000 0.038 0.000 0.814 35 A HN 0.254 nan 8.150 nan 0.000 0.444 36 V N -0.576 119.292 119.914 -0.077 0.000 2.427 36 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 36 V C 2.431 178.493 176.094 -0.053 0.000 1.051 36 V CA 1.650 63.907 62.300 -0.072 0.000 1.048 36 V CB -0.650 31.108 31.823 -0.108 0.000 0.666 36 V HN 0.486 nan 8.190 nan 0.000 0.456 37 L N -0.581 120.608 121.223 -0.057 0.000 2.131 37 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 37 L C 2.091 178.951 176.870 -0.017 0.000 1.092 37 L CA 1.753 56.571 54.840 -0.036 0.000 0.759 37 L CB -0.651 41.385 42.059 -0.039 0.000 0.903 37 L HN 0.250 nan 8.230 nan 0.000 0.435 38 L N -2.067 119.146 121.223 -0.016 0.000 2.313 38 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 38 L C 2.315 179.185 176.870 -0.000 0.000 1.119 38 L CA 0.361 55.200 54.840 -0.001 0.000 0.809 38 L CB -0.393 41.660 42.059 -0.010 0.000 0.933 38 L HN 0.137 nan 8.230 nan 0.000 0.449 39 S N 0.314 116.010 115.700 -0.008 0.000 2.419 39 S HA -0.042 4.428 4.470 -0.001 0.000 0.233 39 S C 1.249 175.849 174.600 0.000 0.000 1.016 39 S CA 0.612 58.810 58.200 -0.002 0.000 0.974 39 S CB -0.310 62.887 63.200 -0.005 0.000 0.786 39 S HN 0.427 nan 8.310 nan 0.000 0.492 40 A N 1.352 124.170 122.820 -0.002 0.000 2.561 40 A HA 0.166 4.486 4.320 -0.001 0.000 0.251 40 A C 0.683 178.268 177.584 0.002 0.000 1.062 40 A CA 0.073 52.108 52.037 -0.003 0.000 0.761 40 A CB -0.400 18.597 19.000 -0.006 0.000 0.986 40 A HN 0.507 nan 8.150 nan 0.000 0.510 41 Q N -1.200 118.599 119.800 -0.002 0.000 2.481 41 Q HA -0.243 4.097 4.340 -0.001 0.000 0.272 41 Q C 0.113 176.117 176.000 0.008 0.000 1.157 41 Q CA 0.892 56.695 55.803 0.000 0.000 0.935 41 Q CB -1.965 26.774 28.738 0.001 0.000 1.338 41 Q HN 1.567 nan 8.270 nan 0.000 0.494 42 A N -0.295 122.530 122.820 0.008 0.000 2.498 42 A HA 0.764 5.083 4.320 -0.001 0.000 0.298 42 A C 0.138 177.729 177.584 0.012 0.000 1.075 42 A CA -0.068 51.976 52.037 0.011 0.000 0.714 42 A CB 1.302 20.310 19.000 0.013 0.000 1.299 42 A HN 0.258 nan 8.150 nan 0.000 0.407 43 T N -1.033 113.529 114.554 0.013 0.000 2.882 43 T HA 0.316 4.666 4.350 -0.001 0.000 0.287 43 T C 0.180 174.893 174.700 0.021 0.000 1.014 43 T CA -0.001 62.111 62.100 0.019 0.000 1.049 43 T CB 0.705 69.586 68.868 0.021 0.000 1.001 43 T HN 0.445 nan 8.240 nan 0.000 0.525 44 D N 0.617 121.036 120.400 0.032 0.000 2.149 44 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 44 D C 2.334 178.650 176.300 0.026 0.000 0.990 44 D CA 1.544 55.565 54.000 0.035 0.000 0.839 44 D CB -0.591 40.243 40.800 0.056 0.000 0.948 44 D HN 0.580 nan 8.370 nan 0.000 0.460 45 V N -0.949 118.982 119.914 0.028 0.000 2.343 45 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 45 V C 2.253 178.349 176.094 0.003 0.000 1.051 45 V CA 1.822 64.133 62.300 0.019 0.000 1.036 45 V CB -0.929 30.908 31.823 0.024 0.000 0.654 45 V HN -0.015 nan 8.190 nan 0.000 0.451 46 S N 0.778 116.479 115.700 0.002 0.000 2.359 46 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 46 S C 2.026 176.613 174.600 -0.021 0.000 1.035 46 S CA 1.727 59.922 58.200 -0.009 0.000 1.018 46 S CB -0.515 62.683 63.200 -0.004 0.000 0.876 46 S HN 0.505 nan 8.310 nan 0.000 0.448 47 V N 3.017 122.920 119.914 -0.017 0.000 2.295 47 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 47 V C 2.144 178.201 176.094 -0.062 0.000 1.049 47 V CA 1.651 63.930 62.300 -0.036 0.000 1.024 47 V CB -0.826 30.984 31.823 -0.021 0.000 0.648 47 V HN 0.415 nan 8.190 nan 0.000 0.447 48 N N 0.119 118.795 118.700 -0.039 0.000 2.223 48 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 48 N C 1.809 177.281 175.510 -0.063 0.000 1.016 48 N CA 1.208 54.230 53.050 -0.048 0.000 0.863 48 N CB -0.270 38.211 38.487 -0.010 0.000 0.983 48 N HN 0.519 nan 8.380 nan 0.000 0.429 49 K N 0.623 120.995 120.400 -0.046 0.000 2.026 49 K HA 0.017 4.336 4.320 -0.001 0.000 0.208 49 K C 2.046 178.611 176.600 -0.058 0.000 1.048 49 K CA 1.249 57.510 56.287 -0.043 0.000 0.929 49 K CB -0.116 32.365 32.500 -0.030 0.000 0.713 49 K HN 0.117 nan 8.250 nan 0.000 0.439 50 A N 1.086 123.863 122.820 -0.071 0.000 1.902 50 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 50 A C 2.248 179.741 177.584 -0.151 0.000 1.181 50 A CA 2.254 54.245 52.037 -0.076 0.000 0.623 50 A CB -1.047 17.912 19.000 -0.068 0.000 0.818 50 A HN 0.508 nan 8.150 nan 0.000 0.443 51 T N -2.681 111.703 114.554 -0.283 0.000 2.995 51 T HA 0.218 4.568 4.350 -0.001 0.000 0.269 51 T C 1.816 176.265 174.700 -0.419 0.000 1.091 51 T CA 1.294 63.021 62.100 -0.623 0.000 1.128 51 T CB -0.364 67.916 68.868 -0.980 0.000 0.891 51 T HN 0.520 nan 8.240 nan 0.000 0.492 52 A N 1.843 124.548 122.820 -0.191 0.000 1.972 52 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 52 A C 2.384 179.947 177.584 -0.034 0.000 1.169 52 A CA 1.525 53.514 52.037 -0.080 0.000 0.635 52 A CB -0.487 18.489 19.000 -0.040 0.000 0.810 52 A HN 0.580 nan 8.150 nan 0.000 0.446 53 K N -1.158 119.231 120.400 -0.018 0.000 2.067 53 K HA 0.091 4.410 4.320 -0.001 0.000 0.203 53 K C 1.898 178.530 176.600 0.054 0.000 1.048 53 K CA 1.019 57.357 56.287 0.086 0.000 0.954 53 K CB -0.256 32.343 32.500 0.166 0.000 0.737 53 K HN 0.353 nan 8.250 nan 0.000 0.444 54 L N -0.018 121.165 121.223 -0.067 0.000 2.023 54 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 54 L C 1.879 178.713 176.870 -0.060 0.000 1.073 54 L CA 1.717 56.412 54.840 -0.242 0.000 0.745 54 L CB -0.437 41.521 42.059 -0.169 0.000 0.900 54 L HN 0.164 nan 8.230 nan 0.000 0.435 55 Y N 0.093 120.351 120.300 -0.071 0.000 2.333 55 Y HA -0.021 4.529 4.550 0.000 0.000 0.290 55 Y C -0.308 175.573 175.900 -0.031 0.000 1.144 55 Y CA 0.048 58.128 58.100 -0.034 0.000 1.228 55 Y CB -2.474 35.986 38.460 0.001 0.000 0.985 55 Y HN 0.336 nan 8.280 nan 0.000 0.542 56 P HA -0.120 nan 4.420 nan 0.000 0.225 56 P C 1.630 178.942 177.300 0.020 0.000 1.148 56 P CA 1.588 64.722 63.100 0.058 0.000 0.779 56 P CB -0.025 31.704 31.700 0.047 0.000 0.780 57 V N -5.373 114.523 119.914 -0.031 0.000 3.523 57 V HA 0.595 4.714 4.120 -0.001 0.000 0.255 57 V C 0.715 176.774 176.094 -0.058 0.000 1.226 57 V CA 0.498 62.761 62.300 -0.061 0.000 1.092 57 V CB -0.502 31.241 31.823 -0.133 0.000 0.817 57 V HN -0.012 nan 8.190 nan 0.000 0.458 58 A N 2.583 125.380 122.820 -0.038 0.000 2.547 58 A HA 0.686 5.005 4.320 -0.001 0.000 0.279 58 A C -0.400 177.242 177.584 0.096 0.000 1.088 58 A CA 0.066 52.109 52.037 0.011 0.000 0.796 58 A CB 0.631 19.625 19.000 -0.011 0.000 1.308 58 A HN 0.521 nan 8.150 nan 0.000 0.415 59 N N 0.720 119.458 118.700 0.065 0.000 2.451 59 N HA 0.182 4.921 4.740 -0.001 0.000 0.271 59 N C -0.402 175.157 175.510 0.083 0.000 1.410 59 N CA 0.418 53.509 53.050 0.068 0.000 0.884 59 N CB 0.469 38.912 38.487 -0.073 0.000 1.332 59 N HN 0.608 nan 8.380 nan 0.000 0.498 60 T N -4.119 110.385 114.554 -0.084 0.000 2.906 60 T HA 0.521 4.870 4.350 -0.001 0.000 0.295 60 T C -2.377 171.905 174.700 -0.696 0.000 1.075 60 T CA -1.634 60.171 62.100 -0.492 0.000 1.005 60 T CB 2.569 71.273 68.868 -0.272 0.000 1.136 60 T HN -0.350 nan 8.240 nan 0.000 0.498 61 P HA -0.054 nan 4.420 nan 0.000 0.216 61 P C 1.632 178.822 177.300 -0.183 0.000 1.150 61 P CA 1.609 64.414 63.100 -0.492 0.000 0.843 61 P CB -0.221 31.240 31.700 -0.399 0.000 0.787 62 A N -0.114 122.602 122.820 -0.174 0.000 1.898 62 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 62 A C 2.330 179.882 177.584 -0.053 0.000 1.181 62 A CA 2.017 54.001 52.037 -0.089 0.000 0.620 62 A CB -1.551 17.399 19.000 -0.083 0.000 0.819 62 A HN 0.200 nan 8.150 nan 0.000 0.442 63 A N -1.270 121.514 122.820 -0.059 0.000 1.930 63 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 63 A C 2.148 179.738 177.584 0.009 0.000 1.175 63 A CA 2.008 54.032 52.037 -0.022 0.000 0.627 63 A CB -0.448 18.537 19.000 -0.024 0.000 0.815 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 M N -0.296 119.323 119.600 0.031 0.000 2.086 64 M HA -0.023 4.456 4.480 -0.001 0.000 0.261 64 M C 1.897 178.237 176.300 0.067 0.000 1.067 64 M CA 1.462 56.814 55.300 0.087 0.000 1.116 64 M CB -0.480 32.234 32.600 0.190 0.000 1.348 64 M HN 0.382 nan 8.290 nan 0.000 0.407 65 L N -0.648 120.600 121.223 0.042 0.000 2.083 65 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 65 L C 2.387 179.276 176.870 0.031 0.000 1.083 65 L CA 1.672 56.533 54.840 0.036 0.000 0.752 65 L CB -0.675 41.394 42.059 0.018 0.000 0.899 65 L HN 0.471 nan 8.230 nan 0.000 0.433 66 E N 0.003 120.216 120.200 0.022 0.000 2.204 66 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 66 E C 2.135 178.757 176.600 0.037 0.000 0.990 66 E CA 0.726 57.140 56.400 0.023 0.000 0.821 66 E CB 0.127 29.834 29.700 0.013 0.000 0.750 66 E HN 0.275 nan 8.360 nan 0.000 0.477 67 L N 0.132 121.382 121.223 0.045 0.000 2.156 67 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 67 L C 0.893 177.809 176.870 0.076 0.000 1.095 67 L CA 1.782 56.661 54.840 0.066 0.000 0.770 67 L CB -0.415 41.681 42.059 0.061 0.000 0.914 67 L HN 0.232 nan 8.230 nan 0.000 0.439 68 G N -2.323 106.517 108.800 0.067 0.000 2.787 68 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.685 68 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.685 68 G C 0.588 175.534 174.900 0.077 0.000 1.437 68 G CA -0.398 44.740 45.100 0.064 0.000 0.872 68 G HN 0.099 nan 8.290 nan 0.000 0.566 69 V N 0.739 120.694 119.914 0.067 0.000 2.250 69 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 69 V C 2.757 178.904 176.094 0.088 0.000 1.060 69 V CA 2.901 65.244 62.300 0.072 0.000 1.030 69 V CB -0.502 31.352 31.823 0.052 0.000 0.643 69 V HN 0.776 nan 8.190 nan 0.000 0.445 70 E N 0.288 120.534 120.200 0.077 0.000 2.150 70 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 70 E C 2.340 179.001 176.600 0.102 0.000 0.985 70 E CA 1.322 57.772 56.400 0.083 0.000 0.814 70 E CB -0.645 29.091 29.700 0.061 0.000 0.752 70 E HN 0.643 nan 8.360 nan 0.000 0.466 71 G N 1.055 109.924 108.800 0.115 0.000 2.418 71 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 71 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 71 G C 1.858 176.911 174.900 0.254 0.000 1.158 71 G CA 0.818 46.019 45.100 0.168 0.000 0.771 71 G HN 0.167 nan 8.290 nan 0.000 0.545 72 V N 0.889 120.922 119.914 0.198 0.000 2.287 72 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 72 V C 2.823 179.048 176.094 0.218 0.000 1.053 72 V CA 2.385 64.809 62.300 0.207 0.000 1.027 72 V CB -0.470 31.439 31.823 0.144 0.000 0.646 72 V HN 0.376 nan 8.190 nan 0.000 0.447 73 K N -0.411 120.100 120.400 0.186 0.000 2.113 73 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 73 K C 2.157 178.806 176.600 0.082 0.000 1.047 73 K CA 1.931 58.341 56.287 0.206 0.000 0.928 73 K CB -0.535 32.117 32.500 0.253 0.000 0.716 73 K HN 0.488 nan 8.250 nan 0.000 0.446 74 T N 0.457 115.040 114.554 0.049 0.000 2.699 74 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 74 T C 1.550 176.106 174.700 -0.239 0.000 1.036 74 T CA 1.570 63.600 62.100 -0.117 0.000 1.147 74 T CB -0.329 68.441 68.868 -0.164 0.000 0.862 74 T HN 0.259 nan 8.240 nan 0.000 0.446 75 Y N 0.795 121.080 120.300 -0.024 0.000 2.420 75 Y HA 0.227 4.777 4.550 -0.000 0.000 0.292 75 Y C 1.985 177.842 175.900 -0.072 0.000 1.119 75 Y CA 0.254 58.330 58.100 -0.040 0.000 1.229 75 Y CB -0.269 38.182 38.460 -0.015 0.000 1.026 75 Y HN 0.332 nan 8.280 nan 0.000 0.554 76 I N -1.775 118.831 120.570 0.061 0.000 4.025 76 I HA 0.175 4.345 4.170 -0.001 0.000 0.336 76 I C 1.537 177.529 176.117 -0.209 0.000 1.390 76 I CA -0.145 61.144 61.300 -0.019 0.000 1.099 76 I CB -0.114 37.922 38.000 0.060 0.000 1.049 76 I HN -0.053 nan 8.210 nan 0.000 0.394 77 K N 1.278 121.415 120.400 -0.440 0.000 2.442 77 K HA -0.125 4.194 4.320 -0.001 0.000 0.200 77 K C 1.570 177.721 176.600 -0.748 0.000 1.045 77 K CA 1.866 57.493 56.287 -1.100 0.000 0.937 77 K CB -1.008 31.045 32.500 -0.745 0.000 0.757 77 K HN 0.552 nan 8.250 nan 0.000 0.474 78 T N -1.106 113.241 114.554 -0.345 0.000 3.055 78 T HA 0.132 4.482 4.350 -0.001 0.000 0.265 78 T C 0.918 175.559 174.700 -0.099 0.000 1.111 78 T CA 0.030 62.020 62.100 -0.183 0.000 1.118 78 T CB -0.278 68.523 68.868 -0.112 0.000 0.909 78 T HN 0.144 nan 8.240 nan 0.000 0.501 79 I N 2.002 122.527 120.570 -0.076 0.000 2.440 79 I HA 0.451 4.621 4.170 -0.001 0.000 0.294 79 I C 1.255 177.451 176.117 0.132 0.000 0.995 79 I CA -1.075 60.240 61.300 0.026 0.000 1.306 79 I CB 1.068 39.086 38.000 0.029 0.000 1.407 79 I HN 0.235 nan 8.210 nan 0.000 0.501 80 G N 5.575 114.437 108.800 0.103 0.000 2.414 80 G HA2 0.209 4.169 3.960 -0.001 0.000 0.236 80 G HA3 0.209 4.169 3.960 -0.001 0.000 0.236 80 G C 0.648 175.621 174.900 0.122 0.000 1.293 80 G CA -0.316 44.853 45.100 0.116 0.000 0.869 80 G HN 0.869 nan 8.290 nan 0.000 0.556 81 L N 0.502 121.774 121.223 0.083 0.000 4.179 81 L HA -0.329 4.010 4.340 -0.001 0.000 0.418 81 L C 1.669 178.530 176.870 -0.014 0.000 1.168 81 L CA 0.913 55.748 54.840 -0.008 0.000 0.972 81 L CB -2.355 39.702 42.059 -0.004 0.000 2.005 81 L HN 0.961 nan 8.230 nan 0.000 0.935 82 Y N -1.368 118.934 120.300 0.002 0.000 2.384 82 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 82 Y C 1.869 177.777 175.900 0.012 0.000 1.152 82 Y CA 1.806 59.911 58.100 0.008 0.000 1.258 82 Y CB -0.779 37.687 38.460 0.009 0.000 0.979 82 Y HN 0.264 nan 8.280 nan 0.000 0.549 83 N N 0.768 119.147 118.700 -0.535 0.000 2.142 83 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 83 N C 2.005 177.444 175.510 -0.119 0.000 1.023 83 N CA 2.041 54.909 53.050 -0.303 0.000 0.852 83 N CB -0.335 37.953 38.487 -0.331 0.000 0.998 83 N HN 0.573 nan 8.380 nan 0.000 0.424 84 S N 0.506 116.143 115.700 -0.105 0.000 2.387 84 S HA 0.004 4.474 4.470 -0.001 0.000 0.226 84 S C 1.664 176.256 174.600 -0.013 0.000 1.026 84 S CA 0.634 58.806 58.200 -0.048 0.000 0.972 84 S CB -0.153 63.020 63.200 -0.045 0.000 0.814 84 S HN 0.155 nan 8.310 nan 0.000 0.477 85 K N 1.833 122.234 120.400 0.001 0.000 2.032 85 K HA -0.005 4.315 4.320 -0.001 0.000 0.209 85 K C 2.569 179.197 176.600 0.047 0.000 1.048 85 K CA 1.366 57.671 56.287 0.031 0.000 0.927 85 K CB -0.648 31.887 32.500 0.058 0.000 0.712 85 K HN 0.480 nan 8.250 nan 0.000 0.441 86 A N 1.850 124.710 122.820 0.066 0.000 1.908 86 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 86 A C 1.944 179.562 177.584 0.056 0.000 1.181 86 A CA 1.635 53.720 52.037 0.079 0.000 0.627 86 A CB -0.348 18.715 19.000 0.105 0.000 0.818 86 A HN 0.250 nan 8.150 nan 0.000 0.445 87 E N 0.540 120.760 120.200 0.033 0.000 2.031 87 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 87 E C 1.746 178.363 176.600 0.030 0.000 0.994 87 E CA 1.606 58.022 56.400 0.026 0.000 0.800 87 E CB -0.844 28.861 29.700 0.009 0.000 0.752 87 E HN 0.818 nan 8.360 nan 0.000 0.447 88 N N 0.903 119.617 118.700 0.024 0.000 2.104 88 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 88 N C 2.159 177.693 175.510 0.040 0.000 1.024 88 N CA 0.937 54.002 53.050 0.026 0.000 0.853 88 N CB -0.199 38.297 38.487 0.015 0.000 1.008 88 N HN 0.096 nan 8.380 nan 0.000 0.424 89 I N 1.013 121.612 120.570 0.048 0.000 2.127 89 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 89 I C 1.990 178.161 176.117 0.090 0.000 1.075 89 I CA 0.917 62.258 61.300 0.067 0.000 1.334 89 I CB -0.252 37.792 38.000 0.073 0.000 1.040 89 I HN 0.172 nan 8.210 nan 0.000 0.405 90 I N 0.929 121.546 120.570 0.079 0.000 2.226 90 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 90 I C 2.466 178.622 176.117 0.066 0.000 1.100 90 I CA 1.677 63.022 61.300 0.075 0.000 1.374 90 I CB -1.123 36.913 38.000 0.061 0.000 1.057 90 I HN 0.268 nan 8.210 nan 0.000 0.413 91 K N 0.129 120.562 120.400 0.054 0.000 2.026 91 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 91 K C 2.082 178.719 176.600 0.061 0.000 1.048 91 K CA 1.927 58.243 56.287 0.047 0.000 0.929 91 K CB -0.267 32.255 32.500 0.036 0.000 0.713 91 K HN 0.277 nan 8.250 nan 0.000 0.439 92 T N 0.832 115.429 114.554 0.073 0.000 2.746 92 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 92 T C 2.094 176.870 174.700 0.126 0.000 1.039 92 T CA 1.260 63.417 62.100 0.094 0.000 1.142 92 T CB -0.401 68.520 68.868 0.089 0.000 0.866 92 T HN 0.313 nan 8.240 nan 0.000 0.444 93 C N 0.955 120.340 119.300 0.142 0.000 2.413 93 C HA 0.001 4.461 4.460 -0.001 0.000 0.277 93 C C 2.858 177.887 174.990 0.064 0.000 1.265 93 C CA 0.364 59.459 59.018 0.129 0.000 1.752 93 C CB -0.989 26.828 27.740 0.129 0.000 1.998 93 C HN 0.506 nan 8.230 nan 0.000 0.489 94 R N 0.528 121.062 120.500 0.056 0.000 2.062 94 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 94 R C 2.090 178.409 176.300 0.032 0.000 1.136 94 R CA 1.478 57.598 56.100 0.033 0.000 0.948 94 R CB -0.346 29.971 30.300 0.029 0.000 0.845 94 R HN 0.511 nan 8.270 nan 0.000 0.430 95 I N 1.109 121.710 120.570 0.051 0.000 2.194 95 I HA -0.345 3.824 4.170 -0.001 0.000 0.246 95 I C 2.210 178.387 176.117 0.100 0.000 1.093 95 I CA 1.380 62.715 61.300 0.058 0.000 1.355 95 I CB -0.311 37.746 38.000 0.096 0.000 1.046 95 I HN 0.233 nan 8.210 nan 0.000 0.413 96 L N 0.013 121.327 121.223 0.151 0.000 2.083 96 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 96 L C 2.534 179.449 176.870 0.076 0.000 1.083 96 L CA 1.268 56.212 54.840 0.174 0.000 0.752 96 L CB -0.525 41.608 42.059 0.125 0.000 0.899 96 L HN 0.299 nan 8.230 nan 0.000 0.433 97 L N -0.589 120.648 121.223 0.023 0.000 2.027 97 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 97 L C 2.505 179.363 176.870 -0.019 0.000 1.074 97 L CA 1.246 56.081 54.840 -0.010 0.000 0.745 97 L CB -0.305 41.742 42.059 -0.020 0.000 0.898 97 L HN 0.280 nan 8.230 nan 0.000 0.433 98 E N -0.228 119.956 120.200 -0.027 0.000 2.004 98 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 98 E C 2.139 178.681 176.600 -0.096 0.000 0.985 98 E CA 1.095 57.464 56.400 -0.051 0.000 0.832 98 E CB -0.134 29.537 29.700 -0.048 0.000 0.787 98 E HN 0.435 nan 8.360 nan 0.000 0.466 99 Q N -0.455 119.238 119.800 -0.179 0.000 2.230 99 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 99 Q C 1.136 176.860 176.000 -0.460 0.000 0.963 99 Q CA 0.859 56.442 55.803 -0.367 0.000 0.866 99 Q CB 0.289 28.689 28.738 -0.564 0.000 0.931 99 Q HN 0.356 nan 8.270 nan 0.000 0.452 100 H N -0.925 118.143 119.070 -0.003 0.000 2.785 100 H HA 0.233 4.788 4.556 -0.001 0.000 0.268 100 H C -0.502 174.822 175.328 -0.006 0.000 1.153 100 H CA -0.195 55.851 56.048 -0.003 0.000 1.111 100 H CB 0.322 30.088 29.762 0.006 0.000 1.633 100 H HN 0.269 nan 8.280 nan 0.000 0.576 101 N N 1.006 119.739 118.700 0.053 0.000 2.714 101 N HA -0.224 4.516 4.740 -0.001 0.000 0.253 101 N C 1.088 176.606 175.510 0.012 0.000 1.024 101 N CA 0.404 53.466 53.050 0.020 0.000 0.726 101 N CB -1.012 37.483 38.487 0.013 0.000 0.908 101 N HN 0.662 nan 8.380 nan 0.000 0.542 102 G N -1.025 107.779 108.800 0.006 0.000 2.175 102 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.265 102 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.265 102 G C -0.114 174.767 174.900 -0.031 0.000 0.979 102 G CA 0.911 45.986 45.100 -0.042 0.000 0.663 102 G HN 0.624 nan 8.290 nan 0.000 0.533 103 E N -0.737 119.485 120.200 0.038 0.000 2.214 103 E HA 0.522 4.872 4.350 -0.001 0.000 0.274 103 E C 0.074 176.727 176.600 0.088 0.000 0.977 103 E CA -0.982 55.455 56.400 0.063 0.000 0.827 103 E CB 2.218 31.958 29.700 0.066 0.000 1.130 103 E HN 0.047 nan 8.360 nan 0.000 0.394 104 V N 4.836 124.833 119.914 0.138 0.000 2.439 104 V HA 0.121 4.240 4.120 -0.001 0.000 0.271 104 V C -1.826 174.313 176.094 0.075 0.000 1.040 104 V CA -1.286 61.100 62.300 0.143 0.000 1.002 104 V CB 0.176 32.147 31.823 0.246 0.000 1.000 104 V HN 0.571 nan 8.190 nan 0.000 0.477 105 P HA 0.149 nan 4.420 nan 0.000 0.276 105 P C -0.150 176.969 177.300 -0.302 0.000 1.235 105 P CA -0.258 62.707 63.100 -0.225 0.000 0.772 105 P CB 0.731 32.188 31.700 -0.406 0.000 0.871 106 E N 2.052 121.971 120.200 -0.468 0.000 2.467 106 E HA 0.064 4.414 4.350 -0.001 0.000 0.321 106 E C -0.460 175.939 176.600 -0.335 0.000 1.388 106 E CA 0.351 56.376 56.400 -0.625 0.000 1.508 106 E CB -0.382 28.969 29.700 -0.581 0.000 1.250 106 E HN 0.439 nan 8.360 nan 0.000 0.500 107 D N -0.042 120.162 120.400 -0.327 0.000 2.891 107 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 107 D C 0.636 176.794 176.300 -0.236 0.000 1.321 107 D CA -0.587 53.280 54.000 -0.221 0.000 0.929 107 D CB 1.071 41.813 40.800 -0.096 0.000 1.551 107 D HN -0.005 nan 8.370 nan 0.000 0.574 108 R N 3.255 123.607 120.500 -0.247 0.000 2.094 108 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 108 R C 1.747 177.989 176.300 -0.097 0.000 1.137 108 R CA 2.354 58.346 56.100 -0.179 0.000 0.943 108 R CB -0.293 29.932 30.300 -0.125 0.000 0.850 108 R HN 0.474 nan 8.270 nan 0.000 0.433 109 A N 0.458 123.246 122.820 -0.053 0.000 1.908 109 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 109 A C 2.409 179.980 177.584 -0.022 0.000 1.181 109 A CA 1.803 53.825 52.037 -0.025 0.000 0.627 109 A CB -0.974 18.025 19.000 -0.002 0.000 0.818 109 A HN 0.603 nan 8.150 nan 0.000 0.445 110 A N -0.272 122.529 122.820 -0.033 0.000 1.877 110 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 110 A C 2.178 179.718 177.584 -0.074 0.000 1.186 110 A CA 1.551 53.572 52.037 -0.026 0.000 0.620 110 A CB -0.617 18.334 19.000 -0.081 0.000 0.822 110 A HN 0.477 nan 8.150 nan 0.000 0.443 111 L N -0.834 120.319 121.223 -0.116 0.000 2.056 111 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 111 L C 2.510 179.343 176.870 -0.060 0.000 1.078 111 L CA 1.556 56.336 54.840 -0.101 0.000 0.749 111 L CB -0.575 41.411 42.059 -0.122 0.000 0.901 111 L HN 0.448 nan 8.230 nan 0.000 0.433 112 E N 0.106 120.274 120.200 -0.054 0.000 2.265 112 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 112 E C 2.212 178.804 176.600 -0.014 0.000 0.996 112 E CA 0.905 57.284 56.400 -0.034 0.000 0.832 112 E CB -0.109 29.573 29.700 -0.031 0.000 0.756 112 E HN 0.500 nan 8.360 nan 0.000 0.491 113 A N 0.927 123.745 122.820 -0.003 0.000 2.067 113 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 113 A C 1.104 178.702 177.584 0.024 0.000 1.158 113 A CA 0.387 52.434 52.037 0.017 0.000 0.661 113 A CB -0.314 18.710 19.000 0.040 0.000 0.801 113 A HN 0.085 nan 8.150 nan 0.000 0.452 114 L N 0.580 121.814 121.223 0.019 0.000 2.426 114 L HA 0.209 4.549 4.340 -0.001 0.000 0.271 114 L C -2.344 174.534 176.870 0.014 0.000 1.169 114 L CA -1.948 52.907 54.840 0.026 0.000 0.836 114 L CB 0.207 42.277 42.059 0.019 0.000 1.112 114 L HN 0.013 nan 8.230 nan 0.000 0.465 115 P HA 0.035 nan 4.420 nan 0.000 0.262 115 P C 0.774 178.077 177.300 0.004 0.000 1.199 115 P CA 0.782 63.889 63.100 0.012 0.000 0.763 115 P CB 0.708 32.419 31.700 0.019 0.000 0.790 116 G N 2.073 110.872 108.800 -0.003 0.000 2.241 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 116 G C 0.030 174.919 174.900 -0.018 0.000 0.998 116 G CA 0.078 45.172 45.100 -0.009 0.000 0.621 116 G HN 0.730 nan 8.290 nan 0.000 0.519 117 V N 1.222 121.124 119.914 -0.020 0.000 2.370 117 V HA 0.881 5.000 4.120 -0.001 0.000 0.283 117 V C 0.679 176.754 176.094 -0.032 0.000 1.023 117 V CA 0.782 63.062 62.300 -0.032 0.000 0.857 117 V CB 1.106 32.903 31.823 -0.042 0.000 0.985 117 V HN 1.185 nan 8.190 nan 0.000 0.443 118 G N 4.951 113.731 108.800 -0.034 0.000 2.671 118 G HA2 0.338 4.298 3.960 -0.001 0.000 0.275 118 G HA3 0.338 4.298 3.960 -0.001 0.000 0.275 118 G C 0.408 175.285 174.900 -0.038 0.000 1.368 118 G CA -0.241 44.840 45.100 -0.031 0.000 1.044 118 G HN 0.958 nan 8.290 nan 0.000 0.543 119 R N -0.328 120.153 120.500 -0.032 0.000 2.096 119 R HA -0.110 4.229 4.340 -0.001 0.000 0.240 119 R C 2.349 178.624 176.300 -0.043 0.000 1.139 119 R CA 2.134 58.214 56.100 -0.034 0.000 0.952 119 R CB -0.271 30.017 30.300 -0.019 0.000 0.854 119 R HN 0.516 nan 8.270 nan 0.000 0.436 120 K N -0.706 119.673 120.400 -0.036 0.000 2.057 120 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 120 K C 1.716 178.275 176.600 -0.068 0.000 1.049 120 K CA 1.909 58.171 56.287 -0.041 0.000 0.931 120 K CB -0.016 32.470 32.500 -0.023 0.000 0.714 120 K HN 0.219 nan 8.250 nan 0.000 0.440 121 T N 0.812 115.328 114.554 -0.063 0.000 2.737 121 T HA -0.092 4.257 4.350 -0.001 0.000 0.265 121 T C 1.877 176.516 174.700 -0.102 0.000 1.038 121 T CA 1.275 63.328 62.100 -0.079 0.000 1.144 121 T CB -0.315 68.515 68.868 -0.064 0.000 0.866 121 T HN 0.408 nan 8.240 nan 0.000 0.434 122 A N 2.547 125.309 122.820 -0.096 0.000 1.892 122 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 122 A C 2.250 179.745 177.584 -0.148 0.000 1.188 122 A CA 1.814 53.779 52.037 -0.120 0.000 0.631 122 A CB -0.754 18.181 19.000 -0.109 0.000 0.822 122 A HN 0.390 nan 8.150 nan 0.000 0.447 123 N N -0.050 118.574 118.700 -0.126 0.000 2.120 123 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 123 N C 1.687 177.093 175.510 -0.174 0.000 1.024 123 N CA 1.537 54.511 53.050 -0.127 0.000 0.852 123 N CB -0.607 37.826 38.487 -0.090 0.000 1.003 123 N HN 0.266 nan 8.380 nan 0.000 0.424 124 V N 0.592 120.385 119.914 -0.203 0.000 2.358 124 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 124 V C 2.388 178.364 176.094 -0.198 0.000 1.047 124 V CA 1.073 63.218 62.300 -0.258 0.000 1.035 124 V CB -0.402 31.296 31.823 -0.208 0.000 0.658 124 V HN 0.059 nan 8.190 nan 0.000 0.452 125 V N -0.268 119.535 119.914 -0.185 0.000 2.343 125 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 125 V C 2.303 178.289 176.094 -0.180 0.000 1.051 125 V CA 1.948 64.121 62.300 -0.211 0.000 1.036 125 V CB -0.490 31.226 31.823 -0.178 0.000 0.654 125 V HN 0.437 nan 8.190 nan 0.000 0.451 126 L N 0.247 121.382 121.223 -0.148 0.000 2.046 126 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 126 L C 2.516 179.397 176.870 0.020 0.000 1.077 126 L CA 2.154 56.895 54.840 -0.165 0.000 0.747 126 L CB -0.790 40.951 42.059 -0.530 0.000 0.896 126 L HN 0.497 nan 8.230 nan 0.000 0.432 127 N N -0.693 118.010 118.700 0.004 0.000 2.084 127 N HA -0.164 4.575 4.740 -0.001 0.000 0.190 127 N C 1.600 177.151 175.510 0.068 0.000 1.030 127 N CA 2.047 55.139 53.050 0.069 0.000 0.849 127 N CB 0.159 38.621 38.487 -0.042 0.000 1.012 127 N HN 0.267 nan 8.380 nan 0.000 0.423 128 T N 0.083 114.629 114.554 -0.013 0.000 2.894 128 T HA 0.170 4.520 4.350 -0.001 0.000 0.258 128 T C 1.902 176.538 174.700 -0.108 0.000 1.043 128 T CA 0.926 63.023 62.100 -0.004 0.000 1.141 128 T CB -0.138 68.691 68.868 -0.066 0.000 0.873 128 T HN 0.378 nan 8.240 nan 0.000 0.449 129 A N 0.420 123.056 122.820 -0.308 0.000 1.975 129 A HA 0.285 4.605 4.320 -0.001 0.000 0.215 129 A C 1.347 178.688 177.584 -0.406 0.000 1.170 129 A CA 0.734 52.497 52.037 -0.456 0.000 0.656 129 A CB -0.362 18.106 19.000 -0.886 0.000 0.821 129 A HN 0.467 nan 8.150 nan 0.000 0.449 130 F N -1.196 118.802 119.950 0.080 0.000 2.706 130 F HA 0.402 4.928 4.527 -0.002 0.000 0.313 130 F C 1.640 177.603 175.800 0.272 0.000 1.096 130 F CA -0.108 57.996 58.000 0.173 0.000 1.219 130 F CB 0.196 39.303 39.000 0.178 0.000 1.051 130 F HN 0.295 nan 8.300 nan 0.000 0.568 131 G N -0.367 108.639 108.800 0.344 0.000 2.160 131 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.251 131 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.251 131 G C -0.054 175.027 174.900 0.302 0.000 1.008 131 G CA -0.449 44.809 45.100 0.263 0.000 0.724 131 G HN 0.182 nan 8.290 nan 0.000 0.514 132 W N 0.496 121.850 121.300 0.089 0.000 2.158 132 W HA 0.465 5.124 4.660 -0.002 0.000 0.339 132 W C -1.042 175.500 176.519 0.038 0.000 1.294 132 W CA -1.345 56.035 57.345 0.059 0.000 1.231 132 W CB 0.378 29.873 29.460 0.058 0.000 1.143 132 W HN 0.023 nan 8.180 nan 0.000 0.571 133 P HA -0.005 nan 4.420 nan 0.000 0.237 133 P C -0.102 177.290 177.300 0.153 0.000 1.723 133 P CA 0.105 63.283 63.100 0.130 0.000 0.882 133 P CB -0.645 31.096 31.700 0.067 0.000 1.810 134 T N -1.673 112.987 114.554 0.176 0.000 2.875 134 T HA 0.600 4.950 4.350 -0.001 0.000 0.284 134 T C 0.222 174.960 174.700 0.063 0.000 0.995 134 T CA -0.786 61.388 62.100 0.123 0.000 1.060 134 T CB 1.378 70.313 68.868 0.111 0.000 0.967 134 T HN 0.013 nan 8.240 nan 0.000 0.476 135 I N 2.083 122.696 120.570 0.072 0.000 2.668 135 I HA 0.425 4.595 4.170 -0.001 0.000 0.276 135 I C 0.597 176.779 176.117 0.108 0.000 1.139 135 I CA -1.034 60.327 61.300 0.101 0.000 1.133 135 I CB 0.660 38.745 38.000 0.142 0.000 1.327 135 I HN 0.873 nan 8.210 nan 0.000 0.520 136 A N 5.058 127.904 122.820 0.043 0.000 2.488 136 A HA 0.503 4.822 4.320 -0.001 0.000 0.249 136 A C -0.011 177.703 177.584 0.217 0.000 1.083 136 A CA -0.021 52.057 52.037 0.068 0.000 0.768 136 A CB 0.392 19.346 19.000 -0.077 0.000 1.017 136 A HN 0.418 nan 8.150 nan 0.000 0.496 137 V N 5.051 125.053 119.914 0.146 0.000 2.347 137 V HA 0.305 4.425 4.120 -0.001 0.000 0.280 137 V C -0.039 176.121 176.094 0.109 0.000 1.021 137 V CA -0.570 61.819 62.300 0.148 0.000 0.847 137 V CB 1.115 33.034 31.823 0.160 0.000 0.990 137 V HN 1.086 nan 8.190 nan 0.000 0.444 138 D N 2.983 123.446 120.400 0.105 0.000 2.588 138 D HA 0.198 4.837 4.640 -0.001 0.000 0.268 138 D C 1.375 177.698 176.300 0.037 0.000 1.176 138 D CA 0.305 54.332 54.000 0.046 0.000 1.080 138 D CB 1.057 41.880 40.800 0.039 0.000 1.186 138 D HN 0.457 nan 8.370 nan 0.000 0.619 139 T N -2.295 112.225 114.554 -0.056 0.000 2.720 139 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 139 T C 1.699 176.403 174.700 0.007 0.000 1.037 139 T CA 1.399 63.463 62.100 -0.060 0.000 1.144 139 T CB -0.757 68.007 68.868 -0.175 0.000 0.864 139 T HN 0.397 nan 8.240 nan 0.000 0.444 140 H N 1.365 120.453 119.070 0.031 0.000 2.319 140 H HA 0.102 4.658 4.556 -0.001 0.000 0.299 140 H C 2.425 177.763 175.328 0.016 0.000 1.092 140 H CA 1.535 57.584 56.048 0.002 0.000 1.302 140 H CB -0.491 29.242 29.762 -0.049 0.000 1.373 140 H HN 0.416 nan 8.280 nan 0.000 0.497 141 I N -0.145 120.515 120.570 0.150 0.000 2.315 141 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 141 I C 2.417 178.606 176.117 0.121 0.000 1.117 141 I CA 0.756 62.108 61.300 0.087 0.000 1.404 141 I CB -0.310 37.720 38.000 0.050 0.000 1.071 141 I HN 0.024 nan 8.210 nan 0.000 0.419 142 F N 1.895 121.858 119.950 0.021 0.000 2.095 142 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 142 F C 2.776 178.584 175.800 0.014 0.000 1.104 142 F CA 1.823 59.835 58.000 0.019 0.000 1.232 142 F CB -0.293 38.711 39.000 0.006 0.000 0.987 142 F HN -0.155 nan 8.300 nan 0.000 0.475 143 R N -0.002 120.587 120.500 0.148 0.000 2.081 143 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 143 R C 2.088 178.341 176.300 -0.079 0.000 1.131 143 R CA 1.942 58.052 56.100 0.018 0.000 0.960 143 R CB -0.647 29.699 30.300 0.076 0.000 0.856 143 R HN 0.305 nan 8.270 nan 0.000 0.436 144 V N 0.242 120.137 119.914 -0.032 0.000 2.295 144 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 144 V C 2.540 178.596 176.094 -0.064 0.000 1.049 144 V CA 1.868 64.144 62.300 -0.040 0.000 1.024 144 V CB -0.484 31.347 31.823 0.014 0.000 0.648 144 V HN 0.547 nan 8.190 nan 0.000 0.447 145 C N 0.085 119.344 119.300 -0.068 0.000 2.425 145 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 145 C C 2.682 177.621 174.990 -0.084 0.000 1.280 145 C CA 0.911 59.911 59.018 -0.030 0.000 1.744 145 C CB -1.408 26.327 27.740 -0.009 0.000 1.989 145 C HN 0.621 nan 8.230 nan 0.000 0.491 146 N N 0.432 119.002 118.700 -0.217 0.000 2.207 146 N HA -0.023 4.716 4.740 -0.001 0.000 0.182 146 N C 1.959 177.412 175.510 -0.096 0.000 1.020 146 N CA 0.887 53.813 53.050 -0.207 0.000 0.858 146 N CB -0.327 37.941 38.487 -0.365 0.000 0.991 146 N HN 0.563 nan 8.380 nan 0.000 0.427 147 R N 0.348 120.773 120.500 -0.125 0.000 2.080 147 R HA -0.085 4.254 4.340 -0.001 0.000 0.236 147 R C 2.266 178.560 176.300 -0.010 0.000 1.137 147 R CA 1.961 57.975 56.100 -0.142 0.000 0.943 147 R CB -0.711 29.324 30.300 -0.441 0.000 0.846 147 R HN 0.383 nan 8.270 nan 0.000 0.431 148 T N -1.619 112.926 114.554 -0.015 0.000 2.995 148 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 148 T C 0.817 175.560 174.700 0.072 0.000 1.091 148 T CA 0.508 62.635 62.100 0.045 0.000 1.128 148 T CB 0.110 69.003 68.868 0.041 0.000 0.891 148 T HN 0.191 nan 8.240 nan 0.000 0.492 149 Q N -1.375 118.458 119.800 0.054 0.000 2.460 149 Q HA -0.220 4.119 4.340 -0.001 0.000 0.248 149 Q C 0.561 176.594 176.000 0.056 0.000 0.847 149 Q CA 0.891 56.716 55.803 0.038 0.000 1.214 149 Q CB -2.579 26.175 28.738 0.027 0.000 1.523 149 Q HN 0.664 nan 8.270 nan 0.000 0.602 150 F N 0.318 120.235 119.950 -0.054 0.000 2.126 150 F HA -0.054 4.472 4.527 -0.001 0.000 0.299 150 F C 1.052 176.824 175.800 -0.046 0.000 1.096 150 F CA 1.933 59.899 58.000 -0.056 0.000 1.255 150 F CB 0.314 39.274 39.000 -0.067 0.000 0.997 150 F HN 0.177 nan 8.300 nan 0.000 0.479 151 A N 0.867 123.771 122.820 0.139 0.000 3.158 151 A HA 0.366 4.685 4.320 -0.001 0.000 0.302 151 A C -2.697 174.888 177.584 0.002 0.000 1.162 151 A CA -1.021 51.041 52.037 0.041 0.000 0.824 151 A CB -0.393 18.687 19.000 0.132 0.000 1.322 151 A HN 0.047 nan 8.150 nan 0.000 0.510 152 P HA 0.518 nan 4.420 nan 0.000 0.272 152 P C 0.311 177.576 177.300 -0.057 0.000 1.223 152 P CA 0.381 63.434 63.100 -0.078 0.000 0.784 152 P CB 1.825 33.493 31.700 -0.054 0.000 0.923 153 G N 1.190 109.938 108.800 -0.085 0.000 2.632 153 G HA2 0.254 4.214 3.960 -0.001 0.000 0.292 153 G HA3 0.254 4.214 3.960 -0.001 0.000 0.292 153 G C 0.116 175.086 174.900 0.116 0.000 1.465 153 G CA -0.539 44.578 45.100 0.028 0.000 0.824 153 G HN 0.201 nan 8.290 nan 0.000 0.509 154 K N -0.425 120.083 120.400 0.181 0.000 2.305 154 K HA 0.079 4.398 4.320 -0.001 0.000 0.199 154 K C 0.727 177.513 176.600 0.310 0.000 1.047 154 K CA 0.922 57.351 56.287 0.236 0.000 0.976 154 K CB 0.097 32.674 32.500 0.128 0.000 0.765 154 K HN 0.713 nan 8.250 nan 0.000 0.474 155 N N -2.703 116.176 118.700 0.300 0.000 2.972 155 N HA 0.069 4.809 4.740 -0.001 0.000 0.262 155 N C 0.764 176.391 175.510 0.194 0.000 1.478 155 N CA -0.660 52.462 53.050 0.121 0.000 0.841 155 N CB 0.603 39.104 38.487 0.024 0.000 1.512 155 N HN -0.343 nan 8.380 nan 0.000 0.548 156 V N 0.501 120.419 119.914 0.006 0.000 2.287 156 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 156 V C 2.043 178.207 176.094 0.117 0.000 1.053 156 V CA 2.226 64.577 62.300 0.084 0.000 1.027 156 V CB -0.911 30.901 31.823 -0.020 0.000 0.646 156 V HN 0.707 nan 8.190 nan 0.000 0.447 157 E N -0.502 119.742 120.200 0.074 0.000 2.077 157 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 157 E C 2.345 178.995 176.600 0.083 0.000 0.989 157 E CA 1.349 57.790 56.400 0.068 0.000 0.800 157 E CB -0.174 29.553 29.700 0.045 0.000 0.746 157 E HN 0.678 nan 8.360 nan 0.000 0.452 158 Q N 0.152 120.011 119.800 0.098 0.000 2.124 158 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 158 Q C 2.352 178.411 176.000 0.098 0.000 0.977 158 Q CA 1.241 57.099 55.803 0.091 0.000 0.850 158 Q CB 0.021 28.817 28.738 0.096 0.000 0.901 158 Q HN 0.172 nan 8.270 nan 0.000 0.429 159 V N 0.986 120.985 119.914 0.141 0.000 2.379 159 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 159 V C 2.147 178.313 176.094 0.119 0.000 1.044 159 V CA 1.862 64.236 62.300 0.124 0.000 1.036 159 V CB -0.449 31.480 31.823 0.177 0.000 0.664 159 V HN 0.387 nan 8.190 nan 0.000 0.453 160 E N 0.066 120.340 120.200 0.123 0.000 2.085 160 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 160 E C 2.293 178.947 176.600 0.090 0.000 0.994 160 E CA 1.705 58.170 56.400 0.108 0.000 0.801 160 E CB -0.092 29.665 29.700 0.094 0.000 0.743 160 E HN 0.690 nan 8.360 nan 0.000 0.453 161 E N 0.407 120.653 120.200 0.077 0.000 2.072 161 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 161 E C 2.064 178.697 176.600 0.055 0.000 0.985 161 E CA 1.188 57.625 56.400 0.061 0.000 0.801 161 E CB 0.022 29.754 29.700 0.053 0.000 0.750 161 E HN -0.004 nan 8.360 nan 0.000 0.452 162 K N 0.570 121.002 120.400 0.053 0.000 2.063 162 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 162 K C 2.204 178.831 176.600 0.045 0.000 1.048 162 K CA 1.073 57.380 56.287 0.034 0.000 0.928 162 K CB -0.202 32.312 32.500 0.025 0.000 0.713 162 K HN 0.136 nan 8.250 nan 0.000 0.442 163 L N 0.353 121.629 121.223 0.089 0.000 2.046 163 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 163 L C 2.204 179.145 176.870 0.118 0.000 1.077 163 L CA 1.134 56.056 54.840 0.136 0.000 0.747 163 L CB -0.358 41.805 42.059 0.174 0.000 0.896 163 L HN 0.231 nan 8.230 nan 0.000 0.432 164 L N -0.728 120.553 121.223 0.097 0.000 2.275 164 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 164 L C 2.365 179.275 176.870 0.066 0.000 1.119 164 L CA 0.966 55.858 54.840 0.087 0.000 0.790 164 L CB -0.278 41.827 42.059 0.078 0.000 0.919 164 L HN 0.175 nan 8.230 nan 0.000 0.443 165 K N -0.446 119.981 120.400 0.046 0.000 2.137 165 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 165 K C 1.834 178.439 176.600 0.009 0.000 1.052 165 K CA 1.068 57.370 56.287 0.025 0.000 0.961 165 K CB 0.050 32.556 32.500 0.009 0.000 0.741 165 K HN 0.246 nan 8.250 nan 0.000 0.452 166 V N -2.515 117.393 119.914 -0.011 0.000 3.354 166 V HA 0.187 4.306 4.120 -0.001 0.000 0.258 166 V C 0.608 176.683 176.094 -0.030 0.000 1.159 166 V CA -0.261 61.995 62.300 -0.072 0.000 1.125 166 V CB 0.145 31.841 31.823 -0.212 0.000 0.774 166 V HN -0.184 nan 8.190 nan 0.000 0.464 167 V N 3.559 123.521 119.914 0.081 0.000 2.455 167 V HA 0.353 4.472 4.120 -0.001 0.000 0.273 167 V C -2.005 174.206 176.094 0.195 0.000 1.045 167 V CA -1.440 60.970 62.300 0.184 0.000 0.976 167 V CB 0.624 32.610 31.823 0.272 0.000 0.993 167 V HN 0.401 nan 8.190 nan 0.000 0.475 168 P HA 0.053 nan 4.420 nan 0.000 0.266 168 P C 0.743 178.191 177.300 0.246 0.000 1.193 168 P CA 0.159 63.413 63.100 0.256 0.000 0.770 168 P CB 0.658 32.573 31.700 0.358 0.000 0.836 169 A N 2.878 125.782 122.820 0.141 0.000 1.958 169 A HA -0.284 4.035 4.320 -0.001 0.000 0.221 169 A C 2.107 179.733 177.584 0.070 0.000 1.178 169 A CA 2.038 54.131 52.037 0.094 0.000 0.642 169 A CB -1.270 17.758 19.000 0.046 0.000 0.816 169 A HN 0.705 nan 8.150 nan 0.000 0.453 170 E N -1.616 118.594 120.200 0.017 0.000 2.160 170 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 170 E C 1.046 177.521 176.600 -0.209 0.000 0.991 170 E CA 1.361 57.663 56.400 -0.163 0.000 0.810 170 E CB -0.139 29.350 29.700 -0.351 0.000 0.742 170 E HN 0.697 nan 8.360 nan 0.000 0.466 171 F N -0.168 119.882 119.950 0.166 0.000 2.704 171 F HA 0.246 4.772 4.527 -0.000 0.000 0.304 171 F C 1.842 177.762 175.800 0.200 0.000 1.094 171 F CA -0.066 58.089 58.000 0.258 0.000 1.275 171 F CB 0.369 39.563 39.000 0.324 0.000 1.073 171 F HN -0.173 nan 8.300 nan 0.000 0.586 172 K N 0.116 120.687 120.400 0.285 0.000 2.209 172 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 172 K C 1.876 178.558 176.600 0.137 0.000 1.048 172 K CA 1.040 57.451 56.287 0.207 0.000 0.940 172 K CB -0.174 32.420 32.500 0.156 0.000 0.729 172 K HN 0.139 nan 8.250 nan 0.000 0.451 173 V N 1.580 121.549 119.914 0.092 0.000 2.591 173 V HA -0.161 3.958 4.120 -0.001 0.000 0.249 173 V C 1.189 177.276 176.094 -0.010 0.000 1.053 173 V CA 1.611 63.945 62.300 0.057 0.000 1.068 173 V CB -0.193 31.660 31.823 0.051 0.000 0.689 173 V HN 0.259 nan 8.190 nan 0.000 0.462 174 D N -1.639 118.678 120.400 -0.138 0.000 2.349 174 D HA 0.018 4.658 4.640 -0.001 0.000 0.214 174 D C 1.871 177.884 176.300 -0.477 0.000 1.063 174 D CA 0.441 54.147 54.000 -0.491 0.000 0.847 174 D CB 0.086 40.208 40.800 -1.131 0.000 0.933 174 D HN 0.431 nan 8.370 nan 0.000 0.513 175 C N 0.914 120.202 119.300 -0.020 0.000 2.413 175 C HA -0.179 4.281 4.460 -0.001 0.000 0.276 175 C C 2.593 177.659 174.990 0.126 0.000 1.236 175 C CA 0.936 60.085 59.018 0.217 0.000 1.735 175 C CB -1.048 26.844 27.740 0.253 0.000 2.031 175 C HN 0.451 nan 8.230 nan 0.000 0.474 176 H N -0.587 118.457 119.070 -0.043 0.000 2.289 176 H HA -0.193 4.363 4.556 -0.001 0.000 0.296 176 H C 2.008 177.247 175.328 -0.148 0.000 1.091 176 H CA 2.667 58.639 56.048 -0.126 0.000 1.274 176 H CB -0.835 28.771 29.762 -0.259 0.000 1.364 176 H HN 0.729 nan 8.280 nan 0.000 0.490 177 H N -1.241 117.854 119.070 0.041 0.000 2.389 177 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 177 H C 2.262 177.603 175.328 0.021 0.000 1.081 177 H CA 1.065 57.108 56.048 -0.008 0.000 1.345 177 H CB -0.037 29.722 29.762 -0.006 0.000 1.393 177 H HN 0.414 nan 8.280 nan 0.000 0.520 178 W N 0.823 122.185 121.300 0.104 0.000 2.335 178 W HA -0.138 4.522 4.660 -0.000 0.000 0.311 178 W C 1.981 178.481 176.519 -0.031 0.000 1.213 178 W CA 0.991 58.355 57.345 0.031 0.000 1.274 178 W CB -0.889 28.559 29.460 -0.020 0.000 1.148 178 W HN 0.256 nan 8.180 nan 0.000 0.498 179 L N -0.756 120.547 121.223 0.132 0.000 2.156 179 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 179 L C 2.353 179.223 176.870 0.001 0.000 1.095 179 L CA 0.782 55.631 54.840 0.016 0.000 0.770 179 L CB -0.754 41.268 42.059 -0.062 0.000 0.914 179 L HN -0.119 nan 8.230 nan 0.000 0.439 180 I N -0.079 120.442 120.570 -0.081 0.000 2.353 180 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 180 I C 2.314 178.390 176.117 -0.069 0.000 1.119 180 I CA 1.094 62.340 61.300 -0.090 0.000 1.417 180 I CB 0.222 38.106 38.000 -0.193 0.000 1.078 180 I HN 0.195 nan 8.210 nan 0.000 0.421 181 L N -0.341 120.917 121.223 0.059 0.000 2.141 181 L HA -0.245 4.095 4.340 -0.001 0.000 0.209 181 L C 2.547 179.495 176.870 0.130 0.000 1.094 181 L CA 1.171 56.096 54.840 0.142 0.000 0.763 181 L CB -0.830 41.385 42.059 0.259 0.000 0.908 181 L HN 0.326 nan 8.230 nan 0.000 0.437 182 H N 0.050 119.133 119.070 0.021 0.000 2.357 182 H HA -0.095 4.461 4.556 -0.001 0.000 0.301 182 H C 2.111 177.382 175.328 -0.096 0.000 1.082 182 H CA 1.604 57.641 56.048 -0.019 0.000 1.342 182 H CB -0.173 29.561 29.762 -0.046 0.000 1.389 182 H HN 0.204 nan 8.280 nan 0.000 0.511 183 G N -0.169 108.543 108.800 -0.147 0.000 2.402 183 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 183 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 183 G C 1.833 176.418 174.900 -0.524 0.000 1.162 183 G CA 0.550 45.490 45.100 -0.268 0.000 0.777 183 G HN 0.382 nan 8.290 nan 0.000 0.539 184 R N -1.098 118.955 120.500 -0.746 0.000 2.075 184 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 184 R C 1.772 177.613 176.300 -0.764 0.000 1.126 184 R CA 1.254 56.778 56.100 -0.960 0.000 0.963 184 R CB -0.166 29.516 30.300 -1.030 0.000 0.858 184 R HN 0.465 nan 8.270 nan 0.000 0.435 185 Y N -1.843 118.334 120.300 -0.204 0.000 2.462 185 Y HA 0.263 4.812 4.550 -0.001 0.000 0.253 185 Y C 1.668 177.469 175.900 -0.164 0.000 1.095 185 Y CA 0.333 58.348 58.100 -0.141 0.000 1.283 185 Y CB 0.887 39.294 38.460 -0.089 0.000 1.138 185 Y HN 0.003 nan 8.280 nan 0.000 0.522 186 T N -2.595 111.864 114.554 -0.158 0.000 3.221 186 T HA 0.010 4.359 4.350 -0.001 0.000 0.250 186 T C 0.637 175.174 174.700 -0.272 0.000 0.988 186 T CA 0.351 62.312 62.100 -0.232 0.000 1.163 186 T CB -0.547 68.089 68.868 -0.386 0.000 1.098 186 T HN 0.156 nan 8.240 nan 0.000 0.422 187 C N 5.172 124.229 119.300 -0.406 0.000 3.089 187 C HA 0.546 5.005 4.460 -0.001 0.000 0.548 187 C C 0.843 175.729 174.990 -0.173 0.000 1.205 187 C CA -1.598 57.261 59.018 -0.264 0.000 1.398 187 C CB -2.895 24.690 27.740 -0.259 0.000 1.764 187 C HN 0.482 nan 8.230 nan 0.000 0.638 188 I N 0.308 120.796 120.570 -0.136 0.000 2.882 188 I HA 0.451 4.621 4.170 -0.001 0.000 0.286 188 I C 1.365 177.460 176.117 -0.035 0.000 1.139 188 I CA 0.084 61.334 61.300 -0.083 0.000 1.379 188 I CB 0.500 38.459 38.000 -0.069 0.000 1.410 188 I HN 0.316 nan 8.210 nan 0.000 0.594 189 A N 5.109 127.933 122.820 0.007 0.000 1.841 189 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 189 A C 1.501 179.093 177.584 0.013 0.000 1.199 189 A CA 1.122 53.169 52.037 0.016 0.000 0.621 189 A CB -0.453 18.565 19.000 0.031 0.000 0.835 189 A HN 0.812 nan 8.150 nan 0.000 0.445 190 R N -0.468 120.041 120.500 0.015 0.000 2.216 190 R HA 0.335 4.675 4.340 -0.001 0.000 0.332 190 R C -0.576 175.735 176.300 0.018 0.000 1.056 190 R CA -0.176 55.936 56.100 0.020 0.000 0.901 190 R CB 0.390 30.701 30.300 0.018 0.000 1.039 190 R HN 0.458 nan 8.270 nan 0.000 0.456 191 K N 2.631 123.049 120.400 0.029 0.000 4.868 191 K HA -0.100 4.220 4.320 -0.001 0.000 0.324 191 K C -2.396 174.212 176.600 0.014 0.000 0.971 191 K CA -0.173 56.132 56.287 0.030 0.000 1.034 191 K CB -0.290 32.225 32.500 0.024 0.000 1.672 191 K HN 0.359 nan 8.250 nan 0.000 0.426 192 P HA -0.113 nan 4.420 nan 0.000 0.266 192 P C -0.631 176.665 177.300 -0.008 0.000 1.193 192 P CA 0.434 63.522 63.100 -0.021 0.000 0.770 192 P CB 0.476 32.154 31.700 -0.036 0.000 0.836 193 R N 1.775 122.256 120.500 -0.031 0.000 4.518 193 R HA 0.142 4.482 4.340 -0.001 0.000 0.243 193 R C 1.038 177.337 176.300 -0.002 0.000 1.720 193 R CA -0.316 55.775 56.100 -0.014 0.000 1.526 193 R CB -0.939 29.347 30.300 -0.024 0.000 1.425 193 R HN 0.530 nan 8.270 nan 0.000 0.787 194 C N -0.659 118.653 119.300 0.019 0.000 2.413 194 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 194 C C 2.601 177.611 174.990 0.033 0.000 1.265 194 C CA 1.319 60.361 59.018 0.039 0.000 1.752 194 C CB -0.896 26.886 27.740 0.070 0.000 1.998 194 C HN 0.811 nan 8.230 nan 0.000 0.489 195 G N -0.009 108.806 108.800 0.025 0.000 2.559 195 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.216 195 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.216 195 G C 1.377 176.286 174.900 0.015 0.000 1.126 195 G CA 1.259 46.371 45.100 0.019 0.000 0.778 195 G HN 0.690 nan 8.290 nan 0.000 0.543 196 S N -1.766 113.943 115.700 0.015 0.000 2.749 196 S HA 0.206 4.676 4.470 -0.001 0.000 0.246 196 S C 0.374 174.987 174.600 0.021 0.000 1.023 196 S CA -0.549 57.659 58.200 0.013 0.000 1.012 196 S CB -0.456 62.748 63.200 0.007 0.000 0.942 196 S HN 0.205 nan 8.310 nan 0.000 0.531 197 C N 2.993 122.312 119.300 0.031 0.000 2.415 197 C HA 0.555 5.015 4.460 -0.001 0.000 0.369 197 C C 2.059 177.083 174.990 0.057 0.000 1.279 197 C CA -1.024 58.031 59.018 0.063 0.000 1.886 197 C CB -1.100 26.686 27.740 0.077 0.000 2.468 197 C HN 0.753 nan 8.230 nan 0.000 0.553 198 I N 4.014 124.624 120.570 0.066 0.000 2.756 198 I HA 0.001 4.171 4.170 -0.001 0.000 0.262 198 I C 1.205 177.305 176.117 -0.028 0.000 1.225 198 I CA 1.634 62.939 61.300 0.007 0.000 1.472 198 I CB -0.306 37.684 38.000 -0.018 0.000 1.094 198 I HN 0.744 nan 8.210 nan 0.000 0.454 199 I N -2.231 118.325 120.570 -0.023 0.000 3.856 199 I HA 0.292 4.461 4.170 -0.001 0.000 0.330 199 I C 1.770 177.881 176.117 -0.009 0.000 1.546 199 I CA -0.141 61.124 61.300 -0.058 0.000 1.132 199 I CB -0.089 37.821 38.000 -0.149 0.000 1.157 199 I HN 0.048 nan 8.210 nan 0.000 0.440 200 E N 3.450 123.661 120.200 0.019 0.000 2.070 200 E HA -0.284 4.065 4.350 -0.001 0.000 0.197 200 E C 1.278 177.893 176.600 0.024 0.000 1.004 200 E CA 2.353 58.774 56.400 0.034 0.000 0.805 200 E CB -0.120 29.601 29.700 0.035 0.000 0.744 200 E HN 0.799 nan 8.360 nan 0.000 0.451 201 D N -0.183 120.223 120.400 0.009 0.000 2.371 201 D HA -0.131 4.508 4.640 -0.001 0.000 0.221 201 D C 1.983 178.285 176.300 0.003 0.000 0.986 201 D CA 0.364 54.367 54.000 0.006 0.000 0.899 201 D CB -0.236 40.563 40.800 -0.001 0.000 0.902 201 D HN 0.313 nan 8.370 nan 0.000 0.530 202 L N 0.158 121.380 121.223 -0.001 0.000 2.556 202 L HA 0.163 4.503 4.340 -0.001 0.000 0.226 202 L C 1.358 178.239 176.870 0.018 0.000 1.089 202 L CA -0.306 54.534 54.840 -0.000 0.000 0.864 202 L CB 0.412 42.461 42.059 -0.018 0.000 1.067 202 L HN 0.064 nan 8.230 nan 0.000 0.477 203 C N 1.422 120.739 119.300 0.028 0.000 2.632 203 C HA 0.056 4.516 4.460 -0.001 0.000 0.415 203 C C 1.506 176.540 174.990 0.073 0.000 1.332 203 C CA -0.228 58.822 59.018 0.054 0.000 1.874 203 C CB -0.055 27.724 27.740 0.064 0.000 2.596 203 C HN 0.445 nan 8.230 nan 0.000 0.590 204 E N 3.141 123.390 120.200 0.082 0.000 2.403 204 E HA 0.028 4.378 4.350 -0.001 0.000 0.188 204 E C -0.644 176.033 176.600 0.128 0.000 1.056 204 E CA -0.147 56.300 56.400 0.079 0.000 0.892 204 E CB 0.093 29.824 29.700 0.052 0.000 1.049 204 E HN 0.770 nan 8.360 nan 0.000 0.465 205 Y N 1.909 122.212 120.300 0.005 0.000 2.544 205 Y HA -0.041 4.509 4.550 -0.001 0.000 0.330 205 Y C 0.857 176.759 175.900 0.003 0.000 1.136 205 Y CA 0.070 58.172 58.100 0.004 0.000 1.417 205 Y CB 0.506 38.971 38.460 0.008 0.000 1.229 205 Y HN -0.192 nan 8.280 nan 0.000 0.532 206 K N 3.176 123.399 120.400 -0.294 0.000 2.459 206 K HA 0.008 4.328 4.320 -0.001 0.000 0.193 206 K C 0.063 176.392 176.600 -0.452 0.000 1.030 206 K CA 0.770 56.883 56.287 -0.290 0.000 1.026 206 K CB 0.335 32.725 32.500 -0.182 0.000 0.809 206 K HN 0.604 nan 8.250 nan 0.000 0.504 207 E N 1.264 120.880 120.200 -0.973 0.000 2.815 207 E HA 0.085 4.434 4.350 -0.001 0.000 0.211 207 E C -0.800 175.589 176.600 -0.351 0.000 1.004 207 E CA -0.102 55.913 56.400 -0.641 0.000 1.173 207 E CB 0.312 29.669 29.700 -0.572 0.000 1.163 207 E HN 0.131 nan 8.360 nan 0.000 0.449 208 K N 0.856 121.168 120.400 -0.147 0.000 2.518 208 K HA -0.004 4.316 4.320 -0.001 0.000 0.276 208 K C 1.519 178.163 176.600 0.073 0.000 0.974 208 K CA 0.107 56.471 56.287 0.128 0.000 0.986 208 K CB 1.192 33.756 32.500 0.107 0.000 0.901 208 K HN 0.021 nan 8.250 nan 0.000 0.497 209 V N -0.676 119.297 119.914 0.099 0.000 2.502 209 V HA -0.050 4.069 4.120 -0.001 0.000 0.234 209 V C 0.962 177.077 176.094 0.036 0.000 1.072 209 V CA 0.876 63.211 62.300 0.059 0.000 1.094 209 V CB -0.160 31.704 31.823 0.068 0.000 0.761 209 V HN 0.836 nan 8.190 nan 0.000 0.489 210 D N 0.840 121.260 120.400 0.033 0.000 2.690 210 D HA 0.268 4.907 4.640 -0.001 0.000 0.236 210 D C 0.585 176.896 176.300 0.018 0.000 1.218 210 D CA -0.386 53.626 54.000 0.022 0.000 0.829 210 D CB -0.575 40.236 40.800 0.018 0.000 1.009 210 D HN 0.606 nan 8.370 nan 0.000 0.482 211 I N 0.000 120.582 120.570 0.020 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 211 I CA 0.000 61.310 61.300 0.016 0.000 1.566 211 I CB 0.000 38.006 38.000 0.009 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494