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 3jw3_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIIG DATA SEQUENCE GAQIYDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.048 175.328 -0.467 0.000 0.993 -2 H CA 0.000 55.894 56.048 -0.257 0.000 1.023 -2 H CB 0.000 29.723 29.762 -0.064 0.000 1.292 -1 H N 2.098 120.998 119.070 -0.284 0.000 2.983 -1 H HA 0.015 4.569 4.556 -0.002 0.000 0.361 -1 H C 0.015 175.091 175.328 -0.420 0.000 1.145 -1 H CA 0.943 56.717 56.048 -0.456 0.000 1.404 -1 H CB 0.773 29.995 29.762 -0.901 0.000 1.356 -1 H HN 0.488 nan 8.280 nan 0.000 0.612 0 H N 0.676 119.694 119.070 -0.086 0.000 2.705 0 H HA 0.087 4.641 4.556 -0.002 0.000 0.269 0 H C 0.863 176.166 175.328 -0.043 0.000 0.998 0 H CA -0.242 55.756 56.048 -0.083 0.000 1.193 0 H CB 0.442 30.177 29.762 -0.045 0.000 1.485 0 H HN 0.525 nan 8.280 nan 0.000 0.521 1 M N 0.350 120.005 119.600 0.092 0.000 2.314 1 M HA 0.306 4.785 4.480 -0.002 0.000 0.342 1 M C -0.187 176.153 176.300 0.066 0.000 1.171 1 M CA -0.454 54.882 55.300 0.060 0.000 1.098 1 M CB 1.045 33.669 32.600 0.040 0.000 1.559 1 M HN -0.029 nan 8.290 nan 0.000 0.459 2 R N 1.978 122.478 120.500 0.001 0.000 2.401 2 R HA 0.408 4.746 4.340 -0.002 0.000 0.299 2 R C -1.286 175.001 176.300 -0.023 0.000 1.064 2 R CA -0.222 55.873 56.100 -0.008 0.000 1.000 2 R CB 0.359 30.622 30.300 -0.063 0.000 0.973 2 R HN 0.699 nan 8.270 nan 0.000 0.438 3 V N 4.000 123.964 119.914 0.082 0.000 2.368 3 V HA 0.187 4.306 4.120 -0.002 0.000 0.266 3 V C -0.087 176.092 176.094 0.142 0.000 1.045 3 V CA -0.244 62.136 62.300 0.133 0.000 0.899 3 V CB 1.306 33.310 31.823 0.301 0.000 1.006 3 V HN 0.718 nan 8.190 nan 0.000 0.470 4 S N 4.913 120.636 115.700 0.039 0.000 2.482 4 S HA 0.707 5.176 4.470 -0.002 0.000 0.303 4 S C -0.688 174.236 174.600 0.539 0.000 1.091 4 S CA -0.409 57.908 58.200 0.196 0.000 1.057 4 S CB 1.107 64.260 63.200 -0.080 0.000 1.031 4 S HN 0.430 nan 8.310 nan 0.000 0.485 5 F N 2.594 122.769 119.950 0.375 0.000 2.396 5 F HA 0.546 5.072 4.527 -0.002 0.000 0.343 5 F C 0.229 176.326 175.800 0.495 0.000 1.104 5 F CA -1.324 56.928 58.000 0.420 0.000 1.161 5 F CB 1.198 40.402 39.000 0.340 0.000 1.146 5 F HN 0.387 nan 8.300 nan 0.000 0.522 6 M N 5.813 125.754 119.600 0.568 0.000 2.085 6 M HA 0.612 5.090 4.480 -0.002 0.000 0.309 6 M C -1.894 174.595 176.300 0.315 0.000 0.947 6 M CA -0.489 55.064 55.300 0.422 0.000 0.918 6 M CB 1.193 33.954 32.600 0.268 0.000 1.504 6 M HN 0.309 nan 8.290 nan 0.000 0.420 7 V N 4.082 124.121 119.914 0.209 0.000 2.971 7 V HA 1.006 5.125 4.120 -0.002 0.000 0.309 7 V C -1.774 174.372 176.094 0.086 0.000 1.130 7 V CA -0.217 62.116 62.300 0.056 0.000 0.964 7 V CB 2.134 33.681 31.823 -0.459 0.000 1.029 7 V HN 1.046 nan 8.190 nan 0.000 0.427 8 A N 7.929 130.830 122.820 0.135 0.000 2.330 8 A HA 0.958 5.277 4.320 -0.002 0.000 0.313 8 A C -0.578 177.098 177.584 0.153 0.000 1.124 8 A CA -0.481 51.632 52.037 0.125 0.000 0.774 8 A CB 1.307 20.426 19.000 0.198 0.000 1.198 8 A HN 1.619 nan 8.150 nan 0.000 0.465 9 M N 1.481 121.074 119.600 -0.012 0.000 2.575 9 M HA 0.700 5.179 4.480 -0.002 0.000 0.284 9 M C -1.197 175.069 176.300 -0.057 0.000 1.253 9 M CA -0.815 54.525 55.300 0.067 0.000 0.861 9 M CB 1.940 34.587 32.600 0.078 0.000 1.733 9 M HN 0.614 nan 8.290 nan 0.000 0.462 10 D N 0.792 121.239 120.400 0.078 0.000 2.507 10 D HA 0.218 4.857 4.640 -0.002 0.000 0.280 10 D C 0.409 176.799 176.300 0.149 0.000 1.219 10 D CA -0.039 54.044 54.000 0.138 0.000 1.085 10 D CB 0.284 41.356 40.800 0.454 0.000 1.134 10 D HN 0.811 nan 8.370 nan 0.000 0.583 11 E N -1.275 119.016 120.200 0.150 0.000 2.265 11 E HA -0.125 4.223 4.350 -0.002 0.000 0.196 11 E C 0.360 177.026 176.600 0.109 0.000 0.996 11 E CA 0.979 57.432 56.400 0.089 0.000 0.832 11 E CB -0.346 29.377 29.700 0.039 0.000 0.756 11 E HN 0.440 nan 8.360 nan 0.000 0.491 12 N N -0.124 118.683 118.700 0.177 0.000 2.282 12 N HA 0.203 4.942 4.740 -0.002 0.000 0.240 12 N C -0.718 175.009 175.510 0.361 0.000 1.182 12 N CA -0.177 53.016 53.050 0.238 0.000 0.874 12 N CB 0.688 39.342 38.487 0.278 0.000 1.126 12 N HN -0.022 nan 8.380 nan 0.000 0.516 13 R N -1.344 119.328 120.500 0.286 0.000 3.936 13 R HA -0.131 4.208 4.340 -0.002 0.000 0.366 13 R C -0.640 175.835 176.300 0.293 0.000 1.158 13 R CA 0.195 56.496 56.100 0.335 0.000 0.969 13 R CB -2.521 28.018 30.300 0.399 0.000 1.504 13 R HN 0.036 nan 8.270 nan 0.000 0.538 14 V N 2.359 122.333 119.914 0.101 0.000 2.673 14 V HA -0.005 4.114 4.120 -0.002 0.000 0.303 14 V C 1.916 178.056 176.094 0.077 0.000 1.046 14 V CA 1.322 63.490 62.300 -0.219 0.000 1.126 14 V CB 0.756 32.500 31.823 -0.132 0.000 0.934 14 V HN 0.403 nan 8.190 nan 0.000 0.487 15 I N 1.030 121.580 120.570 -0.034 0.000 4.592 15 I HA 0.666 4.835 4.170 -0.002 0.000 0.329 15 I C 0.712 176.707 176.117 -0.203 0.000 1.309 15 I CA 0.218 61.556 61.300 0.064 0.000 1.243 15 I CB 0.913 39.029 38.000 0.193 0.000 1.241 15 I HN 0.631 nan 8.210 nan 0.000 0.434 16 G N 1.941 110.585 108.800 -0.261 0.000 2.742 16 G HA2 0.522 4.481 3.960 -0.002 0.000 0.296 16 G HA3 0.522 4.481 3.960 -0.002 0.000 0.296 16 G C -1.954 172.791 174.900 -0.259 0.000 1.436 16 G CA -0.691 44.225 45.100 -0.306 0.000 0.928 16 G HN 0.215 nan 8.290 nan 0.000 0.520 17 K N 1.214 121.464 120.400 -0.250 0.000 2.463 17 K HA 0.486 4.805 4.320 -0.002 0.000 0.255 17 K C -0.727 175.797 176.600 -0.127 0.000 0.942 17 K CA -0.541 55.654 56.287 -0.153 0.000 0.814 17 K CB 1.208 33.637 32.500 -0.120 0.000 1.122 17 K HN 0.388 nan 8.250 nan 0.000 0.425 18 D N 3.590 123.941 120.400 -0.081 0.000 2.735 18 D HA -0.189 4.450 4.640 -0.002 0.000 0.235 18 D C -0.687 175.563 176.300 -0.083 0.000 1.175 18 D CA 1.038 54.999 54.000 -0.064 0.000 0.683 18 D CB -1.009 39.761 40.800 -0.051 0.000 1.008 18 D HN 0.923 nan 8.370 nan 0.000 0.416 19 N N 0.113 118.760 118.700 -0.088 0.000 2.710 19 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 19 N C -1.060 174.369 175.510 -0.136 0.000 1.059 19 N CA 1.115 54.105 53.050 -0.100 0.000 0.720 19 N CB -0.437 38.006 38.487 -0.073 0.000 0.983 19 N HN 0.475 nan 8.380 nan 0.000 0.544 20 N N -0.409 118.181 118.700 -0.183 0.000 2.264 20 N HA 0.308 5.047 4.740 -0.002 0.000 0.288 20 N C -0.822 174.458 175.510 -0.385 0.000 1.094 20 N CA -0.662 52.244 53.050 -0.240 0.000 0.817 20 N CB 0.937 39.302 38.487 -0.203 0.000 1.604 20 N HN -0.058 nan 8.380 nan 0.000 0.473 21 L N 3.060 123.990 121.223 -0.488 0.000 2.584 21 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 21 L C -1.087 175.227 176.870 -0.926 0.000 1.195 21 L CA -0.782 53.519 54.840 -0.898 0.000 0.920 21 L CB 0.060 41.606 42.059 -0.855 0.000 1.173 21 L HN 0.480 nan 8.230 nan 0.000 0.489 22 P HA -0.063 nan 4.420 nan 0.000 0.234 22 P C -1.186 175.780 177.300 -0.557 0.000 1.167 22 P CA 0.615 63.286 63.100 -0.716 0.000 0.763 22 P CB -0.010 31.295 31.700 -0.659 0.000 0.835 23 W N -1.463 119.528 121.300 -0.515 0.000 2.950 23 W HA 0.627 5.286 4.660 -0.001 0.000 0.340 23 W C -0.684 175.703 176.519 -0.219 0.000 1.139 23 W CA -1.586 55.492 57.345 -0.446 0.000 1.188 23 W CB 0.848 29.791 29.460 -0.861 0.000 1.426 23 W HN -0.444 nan 8.180 nan 0.000 0.531 24 R N 2.477 123.095 120.500 0.197 0.000 2.275 24 R HA 0.565 4.904 4.340 -0.002 0.000 0.326 24 R C -1.565 174.840 176.300 0.174 0.000 0.973 24 R CA -0.607 55.575 56.100 0.136 0.000 0.854 24 R CB 0.486 30.843 30.300 0.095 0.000 1.156 24 R HN 0.631 nan 8.270 nan 0.000 0.487 25 L N 8.197 129.500 121.223 0.133 0.000 2.502 25 L HA 0.350 4.689 4.340 -0.002 0.000 0.249 25 L C -1.777 175.120 176.870 0.044 0.000 1.446 25 L CA -2.123 52.735 54.840 0.031 0.000 0.887 25 L CB 1.686 43.633 42.059 -0.187 0.000 1.126 25 L HN 0.557 nan 8.230 nan 0.000 0.509 26 P HA -0.211 nan 4.420 nan 0.000 0.217 26 P C 1.616 178.972 177.300 0.092 0.000 1.151 26 P CA 1.213 64.352 63.100 0.065 0.000 0.849 26 P CB 0.447 32.180 31.700 0.055 0.000 0.787 27 S N -0.850 114.924 115.700 0.123 0.000 2.423 27 S HA -0.148 4.321 4.470 -0.002 0.000 0.231 27 S C 2.069 176.834 174.600 0.275 0.000 1.014 27 S CA 0.854 59.169 58.200 0.191 0.000 0.965 27 S CB -0.709 62.635 63.200 0.240 0.000 0.785 27 S HN 0.027 nan 8.310 nan 0.000 0.495 28 E N 1.023 121.350 120.200 0.213 0.000 2.107 28 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 28 E C 2.029 178.794 176.600 0.274 0.000 0.982 28 E CA 0.815 57.386 56.400 0.285 0.000 0.809 28 E CB -0.262 29.442 29.700 0.007 0.000 0.756 28 E HN 0.578 nan 8.360 nan 0.000 0.459 29 L N 0.660 121.980 121.223 0.161 0.000 2.141 29 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 29 L C 2.676 179.599 176.870 0.088 0.000 1.094 29 L CA 0.860 55.767 54.840 0.111 0.000 0.763 29 L CB -0.365 41.732 42.059 0.064 0.000 0.908 29 L HN 0.115 nan 8.230 nan 0.000 0.437 30 Q N -0.159 119.706 119.800 0.109 0.000 2.119 30 Q HA -0.236 4.103 4.340 -0.002 0.000 0.201 30 Q C 2.045 178.080 176.000 0.058 0.000 0.972 30 Q CA 1.625 57.470 55.803 0.069 0.000 0.847 30 Q CB -0.471 28.312 28.738 0.076 0.000 0.903 30 Q HN 0.553 nan 8.270 nan 0.000 0.433 31 Y N -0.702 119.587 120.300 -0.018 0.000 2.224 31 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 31 Y C 1.759 177.567 175.900 -0.153 0.000 1.146 31 Y CA 1.570 59.589 58.100 -0.135 0.000 1.182 31 Y CB -0.071 38.238 38.460 -0.252 0.000 0.983 31 Y HN -0.025 nan 8.280 nan 0.000 0.524 32 V N 0.849 120.719 119.914 -0.073 0.000 2.358 32 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 32 V C 2.399 178.316 176.094 -0.296 0.000 1.047 32 V CA 2.284 64.454 62.300 -0.218 0.000 1.035 32 V CB -0.674 31.131 31.823 -0.031 0.000 0.658 32 V HN 0.338 nan 8.190 nan 0.000 0.452 33 K N 0.638 120.933 120.400 -0.176 0.000 2.032 33 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 33 K C 2.281 178.748 176.600 -0.221 0.000 1.048 33 K CA 2.043 58.230 56.287 -0.166 0.000 0.927 33 K CB -0.240 32.207 32.500 -0.089 0.000 0.712 33 K HN 0.425 nan 8.250 nan 0.000 0.441 34 K N -0.377 119.884 120.400 -0.231 0.000 2.057 34 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 34 K C 1.601 178.001 176.600 -0.333 0.000 1.049 34 K CA 1.935 58.081 56.287 -0.235 0.000 0.931 34 K CB -0.081 32.304 32.500 -0.191 0.000 0.714 34 K HN 0.127 nan 8.250 nan 0.000 0.440 35 T N 0.100 114.334 114.554 -0.534 0.000 2.857 35 T HA -0.086 4.263 4.350 -0.002 0.000 0.266 35 T C 1.670 175.983 174.700 -0.645 0.000 1.048 35 T CA 1.691 63.405 62.100 -0.644 0.000 1.139 35 T CB -0.178 68.078 68.868 -1.019 0.000 0.874 35 T HN 0.546 nan 8.240 nan 0.000 0.455 36 T N -0.990 113.155 114.554 -0.683 0.000 3.086 36 T HA 0.373 4.721 4.350 -0.002 0.000 0.250 36 T C 0.586 175.138 174.700 -0.248 0.000 1.074 36 T CA -0.388 61.300 62.100 -0.686 0.000 0.988 36 T CB -0.444 67.984 68.868 -0.734 0.000 0.988 36 T HN 0.035 nan 8.240 nan 0.000 0.530 37 M N 2.497 121.962 119.600 -0.224 0.000 2.290 37 M HA 0.379 4.858 4.480 -0.002 0.000 0.356 37 M C 1.513 177.676 176.300 -0.229 0.000 1.448 37 M CA 1.380 56.575 55.300 -0.175 0.000 0.993 37 M CB -0.601 31.908 32.600 -0.151 0.000 1.934 37 M HN 0.559 nan 8.290 nan 0.000 0.461 38 G N 2.372 111.058 108.800 -0.191 0.000 2.383 38 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.229 38 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.229 38 G C 0.093 174.869 174.900 -0.206 0.000 1.089 38 G CA 0.079 45.030 45.100 -0.248 0.000 0.640 38 G HN 0.798 nan 8.290 nan 0.000 0.510 39 H N 2.198 121.314 119.070 0.077 0.000 2.511 39 H HA 0.457 5.012 4.556 -0.002 0.000 0.346 39 H C -2.218 173.193 175.328 0.138 0.000 1.128 39 H CA -1.667 54.472 56.048 0.152 0.000 1.342 39 H CB 0.905 30.871 29.762 0.339 0.000 1.470 39 H HN 0.170 nan 8.280 nan 0.000 0.546 40 P HA -0.022 nan 4.420 nan 0.000 0.269 40 P C -0.489 176.913 177.300 0.171 0.000 1.209 40 P CA -0.225 62.969 63.100 0.156 0.000 0.776 40 P CB 0.566 32.335 31.700 0.116 0.000 0.876 41 L N 4.147 125.429 121.223 0.098 0.000 2.313 41 L HA 0.384 4.723 4.340 -0.002 0.000 0.283 41 L C -0.156 176.722 176.870 0.013 0.000 1.013 41 L CA -0.305 54.580 54.840 0.074 0.000 0.816 41 L CB 0.693 42.781 42.059 0.048 0.000 1.236 41 L HN 0.240 nan 8.230 nan 0.000 0.419 42 I N 5.311 125.856 120.570 -0.042 0.000 2.354 42 I HA 0.567 4.735 4.170 -0.002 0.000 0.292 42 I C 0.040 176.068 176.117 -0.148 0.000 0.989 42 I CA -0.438 60.784 61.300 -0.129 0.000 1.188 42 I CB 1.239 39.054 38.000 -0.310 0.000 1.342 42 I HN 0.649 nan 8.210 nan 0.000 0.457 43 M N 3.547 123.089 119.600 -0.096 0.000 2.470 43 M HA 0.722 5.200 4.480 -0.002 0.000 0.285 43 M C -0.253 176.013 176.300 -0.057 0.000 1.213 43 M CA -0.671 54.574 55.300 -0.092 0.000 0.901 43 M CB 2.145 34.732 32.600 -0.022 0.000 1.718 43 M HN 0.455 nan 8.290 nan 0.000 0.469 44 G N 1.282 110.036 108.800 -0.078 0.000 2.594 44 G HA2 0.194 4.153 3.960 -0.002 0.000 0.243 44 G HA3 0.194 4.153 3.960 -0.002 0.000 0.243 44 G C 0.541 175.424 174.900 -0.029 0.000 1.229 44 G CA -0.448 44.617 45.100 -0.058 0.000 0.843 44 G HN 0.933 nan 8.290 nan 0.000 0.578 45 R N 0.846 121.301 120.500 -0.076 0.000 2.096 45 R HA -0.114 4.225 4.340 -0.002 0.000 0.240 45 R C 2.271 178.573 176.300 0.004 0.000 1.139 45 R CA 1.849 57.891 56.100 -0.097 0.000 0.952 45 R CB -0.407 29.706 30.300 -0.312 0.000 0.854 45 R HN 0.664 nan 8.270 nan 0.000 0.436 46 K N 0.030 120.411 120.400 -0.031 0.000 2.057 46 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 46 K C 1.986 178.574 176.600 -0.021 0.000 1.049 46 K CA 1.542 57.816 56.287 -0.022 0.000 0.931 46 K CB -0.279 32.200 32.500 -0.035 0.000 0.714 46 K HN 0.136 nan 8.250 nan 0.000 0.440 47 N N 0.680 119.365 118.700 -0.026 0.000 2.104 47 N HA -0.220 4.519 4.740 -0.002 0.000 0.190 47 N C 1.663 177.164 175.510 -0.016 0.000 1.024 47 N CA 1.306 54.333 53.050 -0.040 0.000 0.853 47 N CB -0.280 38.169 38.487 -0.063 0.000 1.008 47 N HN 0.226 nan 8.380 nan 0.000 0.424 48 Y N 1.156 121.431 120.300 -0.042 0.000 2.145 48 Y HA -0.084 4.465 4.550 -0.002 0.000 0.286 48 Y C 2.077 177.981 175.900 0.007 0.000 1.145 48 Y CA 1.892 59.987 58.100 -0.009 0.000 1.148 48 Y CB -0.349 38.128 38.460 0.029 0.000 0.981 48 Y HN 0.184 nan 8.280 nan 0.000 0.507 49 E N -0.267 119.907 120.200 -0.043 0.000 2.150 49 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 49 E C 2.237 178.730 176.600 -0.177 0.000 0.985 49 E CA 0.761 57.100 56.400 -0.101 0.000 0.814 49 E CB -0.231 29.521 29.700 0.086 0.000 0.752 49 E HN 0.588 nan 8.360 nan 0.000 0.466 50 A N 0.632 123.363 122.820 -0.148 0.000 2.014 50 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 50 A C 2.036 179.508 177.584 -0.187 0.000 1.163 50 A CA 0.753 52.703 52.037 -0.144 0.000 0.652 50 A CB -0.303 18.626 19.000 -0.119 0.000 0.808 50 A HN 0.139 nan 8.150 nan 0.000 0.449 51 I N -1.611 118.808 120.570 -0.251 0.000 2.353 51 I HA 0.011 4.180 4.170 -0.002 0.000 0.248 51 I C 2.182 178.100 176.117 -0.330 0.000 1.119 51 I CA 1.129 62.271 61.300 -0.264 0.000 1.417 51 I CB -0.177 37.684 38.000 -0.231 0.000 1.078 51 I HN 0.491 nan 8.210 nan 0.000 0.421 52 G N 0.254 108.734 108.800 -0.534 0.000 2.420 52 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.221 52 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.221 52 G C 0.480 175.175 174.900 -0.342 0.000 1.117 52 G CA -0.254 44.612 45.100 -0.390 0.000 0.657 52 G HN 0.159 nan 8.290 nan 0.000 0.512 53 R N 0.655 120.996 120.500 -0.265 0.000 2.771 53 R HA 0.570 4.909 4.340 -0.002 0.000 0.274 53 R C -2.641 173.745 176.300 0.143 0.000 0.987 53 R CA -1.734 54.369 56.100 0.006 0.000 0.908 53 R CB 1.534 31.837 30.300 0.006 0.000 1.213 53 R HN 0.219 nan 8.270 nan 0.000 0.468 54 P HA 0.167 nan 4.420 nan 0.000 0.269 54 P C -0.591 176.765 177.300 0.093 0.000 1.217 54 P CA -0.098 63.124 63.100 0.202 0.000 0.783 54 P CB 0.638 32.408 31.700 0.117 0.000 0.898 55 L N 3.100 124.364 121.223 0.068 0.000 2.349 55 L HA 0.413 4.752 4.340 -0.002 0.000 0.278 55 L C -1.889 174.988 176.870 0.011 0.000 0.996 55 L CA -2.299 52.557 54.840 0.026 0.000 0.825 55 L CB 1.704 43.770 42.059 0.011 0.000 1.243 55 L HN 0.261 nan 8.230 nan 0.000 0.412 56 P HA 0.058 nan 4.420 nan 0.000 0.270 56 P C 0.788 178.079 177.300 -0.015 0.000 1.227 56 P CA 0.383 63.481 63.100 -0.005 0.000 0.788 56 P CB 0.808 32.504 31.700 -0.008 0.000 0.926 57 G N 0.340 109.130 108.800 -0.017 0.000 2.168 57 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.263 57 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.263 57 G C 0.223 175.106 174.900 -0.028 0.000 0.977 57 G CA 0.202 45.286 45.100 -0.027 0.000 0.659 57 G HN 0.712 nan 8.290 nan 0.000 0.533 58 R N -0.931 119.561 120.500 -0.013 0.000 2.740 58 R HA 0.498 4.837 4.340 -0.002 0.000 0.273 58 R C -0.072 176.237 176.300 0.014 0.000 0.998 58 R CA -1.097 55.003 56.100 0.001 0.000 0.900 58 R CB 1.239 31.541 30.300 0.004 0.000 1.223 58 R HN 0.197 nan 8.270 nan 0.000 0.466 59 R N 1.650 122.167 120.500 0.028 0.000 2.370 59 R HA 0.137 4.476 4.340 -0.002 0.000 0.309 59 R C -0.660 175.656 176.300 0.027 0.000 1.059 59 R CA -0.138 55.978 56.100 0.027 0.000 0.981 59 R CB 0.124 30.447 30.300 0.038 0.000 0.972 59 R HN 0.339 nan 8.270 nan 0.000 0.437 60 N N 3.229 121.937 118.700 0.012 0.000 2.437 60 N HA 0.310 5.048 4.740 -0.002 0.000 0.259 60 N C -0.862 174.633 175.510 -0.025 0.000 0.983 60 N CA -0.282 52.773 53.050 0.009 0.000 0.937 60 N CB 1.272 39.775 38.487 0.026 0.000 1.122 60 N HN 0.394 nan 8.380 nan 0.000 0.499 61 I N 3.035 123.591 120.570 -0.023 0.000 2.382 61 I HA 0.402 4.571 4.170 -0.002 0.000 0.286 61 I C -0.400 175.680 176.117 -0.060 0.000 1.002 61 I CA -0.594 60.679 61.300 -0.046 0.000 1.135 61 I CB 1.153 39.138 38.000 -0.027 0.000 1.288 61 I HN 0.282 nan 8.210 nan 0.000 0.448 62 I N 6.778 127.293 120.570 -0.091 0.000 2.359 62 I HA 0.345 4.514 4.170 -0.002 0.000 0.294 62 I C -0.374 175.684 176.117 -0.099 0.000 0.987 62 I CA -0.829 60.419 61.300 -0.087 0.000 1.225 62 I CB 1.696 39.629 38.000 -0.111 0.000 1.366 62 I HN 0.178 nan 8.210 nan 0.000 0.466 63 V N 4.812 124.677 119.914 -0.081 0.000 2.398 63 V HA 0.636 4.755 4.120 -0.002 0.000 0.286 63 V C 0.028 176.059 176.094 -0.106 0.000 1.026 63 V CA -0.269 61.984 62.300 -0.078 0.000 0.868 63 V CB 1.358 33.184 31.823 0.005 0.000 0.982 63 V HN 0.852 nan 8.190 nan 0.000 0.443 64 T N 3.822 118.320 114.554 -0.094 0.000 2.840 64 T HA 0.383 4.732 4.350 -0.002 0.000 0.317 64 T C 0.358 175.096 174.700 0.063 0.000 1.401 64 T CA -0.634 61.412 62.100 -0.089 0.000 1.028 64 T CB 1.841 70.555 68.868 -0.255 0.000 1.317 64 T HN 0.613 nan 8.240 nan 0.000 0.495 65 R N 1.322 121.824 120.500 0.003 0.000 2.280 65 R HA 0.180 4.519 4.340 -0.002 0.000 0.195 65 R C 0.756 177.031 176.300 -0.042 0.000 0.935 65 R CA -0.020 56.081 56.100 0.001 0.000 1.033 65 R CB -0.069 30.211 30.300 -0.032 0.000 0.964 65 R HN 0.554 nan 8.270 nan 0.000 0.489 66 N N 2.074 120.759 118.700 -0.025 0.000 2.402 66 N HA -0.048 4.691 4.740 -0.002 0.000 0.259 66 N C 0.659 176.134 175.510 -0.057 0.000 1.167 66 N CA -0.193 52.836 53.050 -0.035 0.000 0.949 66 N CB 0.622 39.097 38.487 -0.020 0.000 1.212 66 N HN 0.012 nan 8.380 nan 0.000 0.493 67 E N 2.401 122.486 120.200 -0.192 0.000 2.333 67 E HA -0.110 4.238 4.350 -0.002 0.000 0.198 67 E C 1.215 177.741 176.600 -0.124 0.000 1.007 67 E CA 0.567 56.780 56.400 -0.312 0.000 0.845 67 E CB 0.123 29.673 29.700 -0.250 0.000 0.766 67 E HN 0.763 nan 8.360 nan 0.000 0.507 68 G N -0.448 108.318 108.800 -0.057 0.000 3.453 68 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.263 68 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.263 68 G C -0.167 174.613 174.900 -0.199 0.000 1.060 68 G CA -0.456 44.616 45.100 -0.048 0.000 0.793 68 G HN 0.080 nan 8.290 nan 0.000 0.532 69 Y N 2.047 122.147 120.300 -0.333 0.000 2.377 69 Y HA 0.477 5.026 4.550 -0.002 0.000 0.330 69 Y C -0.164 175.383 175.900 -0.588 0.000 1.108 69 Y CA -0.378 57.546 58.100 -0.293 0.000 1.308 69 Y CB 0.405 38.794 38.460 -0.118 0.000 1.216 69 Y HN 0.298 nan 8.280 nan 0.000 0.518 70 H N 2.556 121.396 119.070 -0.383 0.000 2.865 70 H HA 0.653 5.208 4.556 -0.002 0.000 0.362 70 H C -1.424 173.643 175.328 -0.436 0.000 1.114 70 H CA -0.967 54.908 56.048 -0.288 0.000 1.208 70 H CB 1.695 31.370 29.762 -0.146 0.000 1.727 70 H HN 0.396 nan 8.280 nan 0.000 0.534 71 V N 1.945 121.733 119.914 -0.211 0.000 2.577 71 V HA 0.131 4.249 4.120 -0.002 0.000 0.303 71 V C -0.169 175.866 176.094 -0.099 0.000 1.042 71 V CA -0.947 61.232 62.300 -0.201 0.000 0.872 71 V CB 1.780 33.414 31.823 -0.316 0.000 0.998 71 V HN 0.792 nan 8.190 nan 0.000 0.423 72 E N 3.540 123.707 120.200 -0.056 0.000 2.820 72 E HA 0.254 4.603 4.350 -0.002 0.000 0.251 72 E C 1.184 177.770 176.600 -0.023 0.000 0.944 72 E CA 1.614 57.995 56.400 -0.031 0.000 0.955 72 E CB 0.062 29.752 29.700 -0.016 0.000 0.904 72 E HN 1.221 nan 8.360 nan 0.000 0.513 73 G N 3.132 111.918 108.800 -0.022 0.000 2.198 73 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 73 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 73 G C -0.054 174.831 174.900 -0.025 0.000 1.025 73 G CA 0.054 45.145 45.100 -0.015 0.000 0.769 73 G HN 0.631 nan 8.290 nan 0.000 0.507 74 C N -0.469 118.798 119.300 -0.055 0.000 2.898 74 C HA 0.694 5.153 4.460 -0.002 0.000 0.304 74 C C 0.169 175.117 174.990 -0.070 0.000 1.237 74 C CA -1.057 57.909 59.018 -0.087 0.000 1.529 74 C CB 1.994 29.612 27.740 -0.203 0.000 2.021 74 C HN 0.561 nan 8.230 nan 0.000 0.474 75 E N 0.654 120.817 120.200 -0.061 0.000 2.214 75 E HA 0.619 4.967 4.350 -0.002 0.000 0.274 75 E C -1.194 175.360 176.600 -0.077 0.000 0.977 75 E CA -0.472 55.900 56.400 -0.047 0.000 0.827 75 E CB 1.699 31.383 29.700 -0.027 0.000 1.130 75 E HN 0.375 nan 8.360 nan 0.000 0.394 76 V N 1.718 121.580 119.914 -0.088 0.000 2.495 76 V HA 0.675 4.794 4.120 -0.002 0.000 0.298 76 V C -0.396 175.506 176.094 -0.320 0.000 1.031 76 V CA -0.547 61.651 62.300 -0.170 0.000 0.871 76 V CB 1.449 33.201 31.823 -0.118 0.000 0.988 76 V HN 0.795 nan 8.190 nan 0.000 0.432 77 A N 2.559 125.146 122.820 -0.388 0.000 2.413 77 A HA 0.800 5.119 4.320 -0.002 0.000 0.307 77 A C -0.401 176.877 177.584 -0.510 0.000 1.087 77 A CA -0.470 51.336 52.037 -0.385 0.000 0.750 77 A CB 1.031 19.941 19.000 -0.151 0.000 1.296 77 A HN 1.012 nan 8.150 nan 0.000 0.423 78 H N 0.080 119.128 119.070 -0.037 0.000 2.784 78 H HA 0.404 4.958 4.556 -0.002 0.000 0.273 78 H C 0.111 175.396 175.328 -0.071 0.000 1.112 78 H CA 0.649 56.665 56.048 -0.053 0.000 1.162 78 H CB 0.650 30.385 29.762 -0.045 0.000 1.586 78 H HN 0.736 nan 8.280 nan 0.000 0.548 79 S N -1.688 113.994 115.700 -0.030 0.000 2.595 79 S HA 0.138 4.607 4.470 -0.002 0.000 0.270 79 S C 0.542 175.009 174.600 -0.222 0.000 1.145 79 S CA -0.645 57.491 58.200 -0.107 0.000 0.825 79 S CB 1.004 64.160 63.200 -0.073 0.000 1.107 79 S HN -0.123 nan 8.310 nan 0.000 0.461 80 V N 1.675 121.348 119.914 -0.401 0.000 2.282 80 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 80 V C 2.650 178.308 176.094 -0.726 0.000 1.057 80 V CA 2.404 64.244 62.300 -0.766 0.000 1.032 80 V CB -0.919 30.335 31.823 -0.948 0.000 0.645 80 V HN 0.907 nan 8.190 nan 0.000 0.447 81 E N -0.278 119.680 120.200 -0.403 0.000 2.110 81 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 81 E C 2.201 178.764 176.600 -0.062 0.000 0.988 81 E CA 1.387 57.683 56.400 -0.172 0.000 0.804 81 E CB -0.210 29.463 29.700 -0.045 0.000 0.745 81 E HN 0.767 nan 8.360 nan 0.000 0.458 82 E N 0.744 120.899 120.200 -0.075 0.000 2.150 82 E HA -0.113 4.235 4.350 -0.002 0.000 0.193 82 E C 2.095 178.692 176.600 -0.006 0.000 0.985 82 E CA 0.584 56.973 56.400 -0.018 0.000 0.814 82 E CB 0.268 29.961 29.700 -0.013 0.000 0.752 82 E HN -0.021 nan 8.360 nan 0.000 0.466 83 V N 0.626 120.512 119.914 -0.047 0.000 2.307 83 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 83 V C 2.026 178.217 176.094 0.161 0.000 1.045 83 V CA 1.745 64.063 62.300 0.030 0.000 1.024 83 V CB -0.609 31.257 31.823 0.072 0.000 0.651 83 V HN 0.382 nan 8.190 nan 0.000 0.449 84 F N 0.165 120.122 119.950 0.012 0.000 2.161 84 F HA -0.259 4.266 4.527 -0.002 0.000 0.300 84 F C 2.603 178.414 175.800 0.018 0.000 1.089 84 F CA 1.401 59.397 58.000 -0.007 0.000 1.282 84 F CB -0.134 38.827 39.000 -0.064 0.000 1.010 84 F HN 0.243 nan 8.300 nan 0.000 0.485 85 E N 1.377 121.699 120.200 0.205 0.000 2.038 85 E HA -0.205 4.143 4.350 -0.002 0.000 0.195 85 E C 2.035 178.696 176.600 0.101 0.000 1.000 85 E CA 1.397 57.870 56.400 0.122 0.000 0.803 85 E CB -0.609 29.140 29.700 0.080 0.000 0.750 85 E HN 0.369 nan 8.360 nan 0.000 0.448 86 L N -0.512 120.765 121.223 0.089 0.000 2.187 86 L HA -0.169 4.169 4.340 -0.002 0.000 0.213 86 L C 1.612 178.532 176.870 0.084 0.000 1.100 86 L CA 0.864 55.746 54.840 0.069 0.000 0.765 86 L CB -0.097 41.991 42.059 0.048 0.000 0.904 86 L HN 0.303 nan 8.230 nan 0.000 0.437 87 C N -0.536 118.835 119.300 0.118 0.000 2.668 87 C HA 0.062 4.521 4.460 -0.002 0.000 0.301 87 C C 2.238 177.293 174.990 0.109 0.000 1.351 87 C CA -0.750 58.338 59.018 0.117 0.000 1.757 87 C CB -0.942 26.884 27.740 0.143 0.000 2.179 87 C HN 0.469 nan 8.230 nan 0.000 0.586 88 K N 1.072 121.533 120.400 0.102 0.000 2.209 88 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 88 K C 0.662 177.315 176.600 0.089 0.000 1.048 88 K CA 1.733 58.077 56.287 0.096 0.000 0.940 88 K CB -0.303 32.253 32.500 0.092 0.000 0.729 88 K HN 0.548 nan 8.250 nan 0.000 0.451 89 N N 0.887 119.631 118.700 0.074 0.000 2.238 89 N HA 0.061 4.800 4.740 -0.002 0.000 0.222 89 N C -0.902 174.646 175.510 0.063 0.000 1.133 89 N CA -0.308 52.778 53.050 0.060 0.000 0.854 89 N CB 0.571 39.085 38.487 0.046 0.000 1.041 89 N HN 0.148 nan 8.380 nan 0.000 0.510 90 E N 1.391 121.637 120.200 0.076 0.000 2.301 90 E HA -0.001 4.348 4.350 -0.002 0.000 0.275 90 E C 0.916 177.557 176.600 0.069 0.000 1.030 90 E CA -0.032 56.421 56.400 0.087 0.000 0.852 90 E CB 1.008 30.766 29.700 0.097 0.000 1.060 90 E HN 0.382 nan 8.360 nan 0.000 0.401 91 E N 1.827 122.074 120.200 0.080 0.000 2.216 91 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 91 E C 0.170 176.733 176.600 -0.062 0.000 0.988 91 E CA 0.819 57.239 56.400 0.034 0.000 0.834 91 E CB 0.644 30.390 29.700 0.076 0.000 0.772 91 E HN 0.555 nan 8.360 nan 0.000 0.479 92 E N 0.282 120.394 120.200 -0.148 0.000 2.422 92 E HA 0.406 4.755 4.350 -0.002 0.000 0.289 92 E C -1.419 174.998 176.600 -0.305 0.000 0.985 92 E CA -0.636 55.557 56.400 -0.346 0.000 0.812 92 E CB 1.448 30.762 29.700 -0.643 0.000 1.226 92 E HN 0.237 nan 8.360 nan 0.000 0.419 93 I N -0.148 120.251 120.570 -0.285 0.000 2.689 93 I HA 0.654 4.823 4.170 -0.002 0.000 0.299 93 I C -1.402 174.545 176.117 -0.284 0.000 1.059 93 I CA -1.011 60.207 61.300 -0.137 0.000 1.055 93 I CB 1.554 39.549 38.000 -0.008 0.000 1.243 93 I HN 0.329 nan 8.210 nan 0.000 0.425 94 F N 5.555 125.516 119.950 0.018 0.000 2.427 94 F HA 0.511 5.037 4.527 -0.002 0.000 0.348 94 F C 0.002 175.779 175.800 -0.038 0.000 1.125 94 F CA -0.818 57.201 58.000 0.032 0.000 0.989 94 F CB 1.713 40.718 39.000 0.010 0.000 1.165 94 F HN 0.234 nan 8.300 nan 0.000 0.442 95 I N 6.090 126.727 120.570 0.112 0.000 2.308 95 I HA 0.138 4.307 4.170 -0.002 0.000 0.293 95 I C 0.917 177.016 176.117 -0.031 0.000 1.078 95 I CA 0.072 61.286 61.300 -0.143 0.000 1.292 95 I CB 0.514 38.312 38.000 -0.337 0.000 1.423 95 I HN 0.682 nan 8.210 nan 0.000 0.493 96 I N 2.670 123.182 120.570 -0.098 0.000 3.941 96 I HA 0.625 4.794 4.170 -0.002 0.000 0.335 96 I C 0.703 176.709 176.117 -0.186 0.000 1.402 96 I CA -0.255 61.038 61.300 -0.012 0.000 1.112 96 I CB 0.187 38.201 38.000 0.023 0.000 1.043 96 I HN 0.648 nan 8.210 nan 0.000 0.395 97 G N 0.380 108.764 108.800 -0.693 0.000 2.525 97 G HA2 0.137 4.096 3.960 -0.002 0.000 0.685 97 G HA3 0.137 4.096 3.960 -0.002 0.000 0.685 97 G C -0.164 174.461 174.900 -0.459 0.000 1.290 97 G CA -0.600 43.919 45.100 -0.969 0.000 0.915 97 G HN 0.586 nan 8.290 nan 0.000 0.548 98 G N -1.174 107.440 108.800 -0.310 0.000 2.829 98 G HA2 0.706 4.665 3.960 -0.002 0.000 0.173 98 G HA3 0.706 4.665 3.960 -0.002 0.000 0.173 98 G C 1.703 176.498 174.900 -0.175 0.000 1.476 98 G CA 1.463 46.424 45.100 -0.233 0.000 1.072 98 G HN 2.015 nan 8.290 nan 0.000 0.577 99 A N -0.870 122.012 122.820 0.104 0.000 1.883 99 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 99 A C 2.321 179.986 177.584 0.135 0.000 1.186 99 A CA 2.280 54.455 52.037 0.229 0.000 0.624 99 A CB -0.773 18.343 19.000 0.193 0.000 0.822 99 A HN 0.626 nan 8.150 nan 0.000 0.444 100 Q N -1.340 118.492 119.800 0.054 0.000 2.124 100 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 100 Q C 1.892 177.918 176.000 0.044 0.000 0.977 100 Q CA 1.301 57.128 55.803 0.041 0.000 0.850 100 Q CB -0.247 28.498 28.738 0.012 0.000 0.901 100 Q HN 0.613 nan 8.270 nan 0.000 0.429 101 I N -0.611 119.953 120.570 -0.010 0.000 2.439 101 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 101 I C 1.494 177.672 176.117 0.102 0.000 1.139 101 I CA 1.072 62.390 61.300 0.030 0.000 1.438 101 I CB -0.230 37.728 38.000 -0.070 0.000 1.085 101 I HN 0.135 nan 8.210 nan 0.000 0.427 102 Y N 0.761 121.096 120.300 0.058 0.000 2.145 102 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 102 Y C 2.425 178.458 175.900 0.220 0.000 1.145 102 Y CA 1.206 59.318 58.100 0.020 0.000 1.148 102 Y CB -0.969 37.502 38.460 0.018 0.000 0.981 102 Y HN 0.207 nan 8.280 nan 0.000 0.507 103 D N -0.205 120.361 120.400 0.278 0.000 2.104 103 D HA -0.183 4.455 4.640 -0.002 0.000 0.194 103 D C 2.277 178.685 176.300 0.181 0.000 0.994 103 D CA 1.165 55.272 54.000 0.179 0.000 0.830 103 D CB -0.488 40.367 40.800 0.091 0.000 0.959 103 D HN 0.185 nan 8.370 nan 0.000 0.452 104 L N -0.084 121.228 121.223 0.149 0.000 2.021 104 L HA -0.187 4.152 4.340 -0.002 0.000 0.215 104 L C 1.974 178.860 176.870 0.026 0.000 1.074 104 L CA 1.639 56.487 54.840 0.013 0.000 0.760 104 L CB -0.656 41.350 42.059 -0.089 0.000 0.889 104 L HN 0.009 nan 8.230 nan 0.000 0.433 105 F N -2.780 117.370 119.950 0.333 0.000 2.727 105 F HA 0.054 4.579 4.527 -0.002 0.000 0.302 105 F C 1.851 178.005 175.800 0.591 0.000 1.097 105 F CA -0.337 57.993 58.000 0.551 0.000 1.330 105 F CB -0.162 39.166 39.000 0.548 0.000 1.084 105 F HN -0.020 nan 8.300 nan 0.000 0.578 106 L N 2.333 123.910 121.223 0.590 0.000 2.021 106 L HA -0.153 4.185 4.340 -0.002 0.000 0.215 106 L C -0.359 176.560 176.870 0.082 0.000 1.074 106 L CA 2.206 57.231 54.840 0.310 0.000 0.760 106 L CB -1.597 40.577 42.059 0.192 0.000 0.889 106 L HN -0.070 nan 8.230 nan 0.000 0.433 107 P HA -0.155 nan 4.420 nan 0.000 0.228 107 P C 0.514 177.626 177.300 -0.312 0.000 1.151 107 P CA 1.492 64.421 63.100 -0.285 0.000 0.770 107 P CB -0.138 31.240 31.700 -0.538 0.000 0.786 108 Y N -1.649 118.801 120.300 0.250 0.000 2.442 108 Y HA 0.179 4.728 4.550 -0.002 0.000 0.250 108 Y C 1.386 177.446 175.900 0.266 0.000 1.113 108 Y CA -0.601 57.679 58.100 0.301 0.000 1.273 108 Y CB -0.327 38.371 38.460 0.396 0.000 1.138 108 Y HN -0.289 nan 8.280 nan 0.000 0.522 109 V N 2.460 122.543 119.914 0.283 0.000 2.540 109 V HA -0.069 4.049 4.120 -0.002 0.000 0.297 109 V C 0.523 176.797 176.094 0.301 0.000 1.024 109 V CA 0.859 63.253 62.300 0.158 0.000 1.105 109 V CB 0.775 32.303 31.823 -0.492 0.000 0.938 109 V HN 0.352 nan 8.190 nan 0.000 0.482 110 D N 4.509 125.060 120.400 0.252 0.000 2.379 110 D HA 0.168 4.807 4.640 -0.002 0.000 0.218 110 D C 0.483 176.882 176.300 0.164 0.000 1.006 110 D CA 0.570 54.624 54.000 0.090 0.000 0.893 110 D CB 0.689 41.520 40.800 0.051 0.000 1.019 110 D HN 0.558 nan 8.370 nan 0.000 0.503 111 K N 0.322 120.936 120.400 0.357 0.000 2.469 111 K HA 0.433 4.751 4.320 -0.002 0.000 0.254 111 K C -1.877 174.959 176.600 0.393 0.000 0.939 111 K CA -0.673 55.837 56.287 0.372 0.000 0.812 111 K CB 2.069 34.686 32.500 0.194 0.000 1.301 111 K HN -0.206 nan 8.250 nan 0.000 0.433 112 L N 4.182 125.593 121.223 0.314 0.000 2.415 112 L HA 0.389 4.728 4.340 -0.002 0.000 0.268 112 L C -1.792 175.226 176.870 0.248 0.000 0.984 112 L CA -0.292 54.707 54.840 0.264 0.000 0.853 112 L CB 1.067 43.162 42.059 0.060 0.000 1.215 112 L HN 0.571 nan 8.230 nan 0.000 0.419 113 Y N 5.507 126.040 120.300 0.388 0.000 2.595 113 Y HA 0.532 5.080 4.550 -0.002 0.000 0.336 113 Y C 0.075 176.171 175.900 0.326 0.000 0.996 113 Y CA -0.369 57.974 58.100 0.405 0.000 1.260 113 Y CB 0.639 39.350 38.460 0.419 0.000 1.108 113 Y HN 0.336 nan 8.280 nan 0.000 0.509 114 I N 3.020 123.845 120.570 0.425 0.000 2.382 114 I HA 0.265 4.434 4.170 -0.002 0.000 0.286 114 I C -0.225 176.085 176.117 0.321 0.000 1.002 114 I CA -0.563 60.879 61.300 0.236 0.000 1.135 114 I CB 1.631 39.691 38.000 0.100 0.000 1.288 114 I HN 0.400 nan 8.210 nan 0.000 0.448 115 T N 6.422 121.124 114.554 0.247 0.000 2.749 115 T HA 0.261 4.610 4.350 -0.002 0.000 0.295 115 T C -0.017 174.742 174.700 0.097 0.000 0.936 115 T CA -0.569 61.651 62.100 0.199 0.000 1.060 115 T CB 0.392 69.344 68.868 0.140 0.000 0.904 115 T HN 0.389 nan 8.240 nan 0.000 0.500 116 K N 3.849 124.363 120.400 0.189 0.000 2.234 116 K HA 0.454 4.773 4.320 -0.002 0.000 0.277 116 K C -0.446 176.257 176.600 0.171 0.000 1.038 116 K CA -0.457 55.921 56.287 0.151 0.000 0.888 116 K CB 1.383 33.987 32.500 0.173 0.000 1.091 116 K HN 0.526 nan 8.250 nan 0.000 0.467 117 I N 2.906 123.501 120.570 0.042 0.000 2.336 117 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 117 I C 0.397 176.683 176.117 0.282 0.000 0.991 117 I CA -0.630 60.691 61.300 0.035 0.000 1.227 117 I CB 0.919 38.698 38.000 -0.368 0.000 1.366 117 I HN 0.516 nan 8.210 nan 0.000 0.466 118 H N 6.146 125.299 119.070 0.139 0.000 2.855 118 H HA 0.256 4.811 4.556 -0.002 0.000 0.238 118 H C -0.529 174.900 175.328 0.168 0.000 1.847 118 H CA -0.145 55.983 56.048 0.133 0.000 1.368 118 H CB -0.169 29.679 29.762 0.143 0.000 1.758 118 H HN 0.455 nan 8.280 nan 0.000 0.546 119 H N 0.795 119.909 119.070 0.074 0.000 3.081 119 H HA 0.279 4.834 4.556 -0.002 0.000 0.322 119 H C -1.695 173.508 175.328 -0.208 0.000 1.266 119 H CA -0.648 55.316 56.048 -0.140 0.000 1.279 119 H CB 1.687 31.246 29.762 -0.340 0.000 1.954 119 H HN 0.454 nan 8.280 nan 0.000 0.530 120 A N 5.034 127.505 122.820 -0.580 0.000 2.412 120 A HA 0.498 4.817 4.320 -0.002 0.000 0.334 120 A C -1.052 176.397 177.584 -0.226 0.000 1.419 120 A CA -0.461 51.431 52.037 -0.242 0.000 0.930 120 A CB -0.645 18.255 19.000 -0.166 0.000 1.149 120 A HN 0.326 nan 8.150 nan 0.000 0.515 121 F N 0.547 120.626 119.950 0.216 0.000 2.375 121 F HA 0.381 4.907 4.527 -0.002 0.000 0.333 121 F C 0.994 176.868 175.800 0.124 0.000 1.104 121 F CA -0.253 57.895 58.000 0.246 0.000 1.149 121 F CB 0.905 40.074 39.000 0.281 0.000 1.190 121 F HN 0.538 nan 8.300 nan 0.000 0.533 122 E N 0.952 121.326 120.200 0.291 0.000 2.366 122 E HA 0.460 4.809 4.350 -0.002 0.000 0.266 122 E C 0.056 176.730 176.600 0.123 0.000 1.015 122 E CA 0.268 56.772 56.400 0.173 0.000 0.906 122 E CB 0.508 30.288 29.700 0.134 0.000 0.979 122 E HN 0.738 nan 8.360 nan 0.000 0.443 123 G N 2.436 111.261 108.800 0.042 0.000 2.660 123 G HA2 0.367 4.325 3.960 -0.002 0.000 0.290 123 G HA3 0.367 4.325 3.960 -0.002 0.000 0.290 123 G C -0.767 174.081 174.900 -0.087 0.000 1.432 123 G CA -0.326 44.718 45.100 -0.093 0.000 0.807 123 G HN 0.528 nan 8.290 nan 0.000 0.485 124 D N -2.056 118.274 120.400 -0.115 0.000 2.480 124 D HA 0.200 4.839 4.640 -0.002 0.000 0.243 124 D C 0.635 176.986 176.300 0.084 0.000 1.120 124 D CA 0.298 54.321 54.000 0.039 0.000 0.835 124 D CB 0.821 41.641 40.800 0.034 0.000 1.204 124 D HN 0.366 nan 8.370 nan 0.000 0.513 125 T N 0.086 114.581 114.554 -0.099 0.000 2.863 125 T HA 0.613 4.962 4.350 -0.002 0.000 0.285 125 T C -1.122 173.488 174.700 -0.151 0.000 1.009 125 T CA -0.445 61.667 62.100 0.019 0.000 0.989 125 T CB 1.415 70.285 68.868 0.005 0.000 1.004 125 T HN -0.088 nan 8.240 nan 0.000 0.455 126 F N 1.077 121.097 119.950 0.116 0.000 2.588 126 F HA 0.575 5.101 4.527 -0.002 0.000 0.314 126 F C -0.379 175.535 175.800 0.190 0.000 1.069 126 F CA -1.499 56.589 58.000 0.147 0.000 0.931 126 F CB 1.358 40.416 39.000 0.097 0.000 1.260 126 F HN 0.518 nan 8.300 nan 0.000 0.465 127 F N 6.091 126.187 119.950 0.244 0.000 2.472 127 F HA 0.405 4.931 4.527 -0.003 0.000 0.364 127 F C -2.047 173.824 175.800 0.119 0.000 1.090 127 F CA -2.740 55.329 58.000 0.115 0.000 1.188 127 F CB 0.279 39.279 39.000 -0.000 0.000 1.105 127 F HN 0.145 nan 8.300 nan 0.000 0.536 128 P HA -0.018 nan 4.420 nan 0.000 0.269 128 P C -0.615 176.429 177.300 -0.427 0.000 1.215 128 P CA -0.040 62.829 63.100 -0.385 0.000 0.780 128 P CB 0.568 32.084 31.700 -0.306 0.000 0.898 129 E N 1.752 121.829 120.200 -0.206 0.000 2.415 129 E HA 0.170 4.519 4.350 -0.002 0.000 0.262 129 E C 0.051 176.542 176.600 -0.181 0.000 1.038 129 E CA 0.525 56.834 56.400 -0.152 0.000 0.921 129 E CB 0.317 29.959 29.700 -0.097 0.000 0.950 129 E HN 0.444 nan 8.360 nan 0.000 0.438 130 M N 1.604 121.106 119.600 -0.164 0.000 2.386 130 M HA 0.138 4.617 4.480 -0.002 0.000 0.293 130 M C -0.543 175.674 176.300 -0.138 0.000 1.120 130 M CA -0.953 54.238 55.300 -0.182 0.000 0.909 130 M CB 2.127 34.554 32.600 -0.289 0.000 1.661 130 M HN 0.183 nan 8.290 nan 0.000 0.452 131 D N 3.402 123.752 120.400 -0.083 0.000 2.389 131 D HA 0.077 4.716 4.640 -0.002 0.000 0.263 131 D C 0.386 176.684 176.300 -0.004 0.000 1.255 131 D CA 0.314 54.299 54.000 -0.025 0.000 0.914 131 D CB 0.823 41.634 40.800 0.019 0.000 1.116 131 D HN 0.479 nan 8.370 nan 0.000 0.502 132 M N 2.161 121.755 119.600 -0.011 0.000 2.495 132 M HA 0.012 4.491 4.480 -0.002 0.000 0.237 132 M C 0.520 176.955 176.300 0.226 0.000 1.131 132 M CA 0.113 55.436 55.300 0.038 0.000 1.032 132 M CB -0.873 31.690 32.600 -0.063 0.000 1.513 132 M HN 0.157 nan 8.290 nan 0.000 0.488 133 T N 3.276 117.932 114.554 0.169 0.000 2.905 133 T HA -0.016 4.332 4.350 -0.002 0.000 0.299 133 T C 1.026 175.837 174.700 0.184 0.000 1.024 133 T CA 0.463 62.648 62.100 0.143 0.000 1.151 133 T CB 0.055 68.975 68.868 0.087 0.000 0.987 133 T HN 0.414 nan 8.240 nan 0.000 0.535 134 N N -0.133 118.630 118.700 0.105 0.000 2.909 134 N HA -0.146 4.593 4.740 -0.002 0.000 0.242 134 N C -0.807 174.658 175.510 -0.076 0.000 0.975 134 N CA 1.044 54.092 53.050 -0.003 0.000 0.921 134 N CB -1.216 37.222 38.487 -0.082 0.000 1.112 134 N HN 0.697 nan 8.380 nan 0.000 0.581 135 W N 1.491 122.811 121.300 0.033 0.000 2.496 135 W HA 0.559 5.218 4.660 -0.003 0.000 0.327 135 W C 0.692 177.286 176.519 0.124 0.000 1.086 135 W CA -0.395 56.993 57.345 0.071 0.000 1.222 135 W CB 1.029 30.516 29.460 0.044 0.000 1.304 135 W HN -0.168 nan 8.180 nan 0.000 0.547 136 K N 1.870 122.499 120.400 0.381 0.000 2.397 136 K HA 0.204 4.522 4.320 -0.002 0.000 0.253 136 K C -0.758 176.023 176.600 0.301 0.000 0.932 136 K CA -0.727 55.726 56.287 0.276 0.000 0.795 136 K CB 1.491 34.072 32.500 0.136 0.000 1.159 136 K HN 0.504 nan 8.250 nan 0.000 0.424 137 E N 3.166 123.480 120.200 0.189 0.000 2.257 137 E HA 0.055 4.403 4.350 -0.002 0.000 0.278 137 E C 0.366 176.945 176.600 -0.036 0.000 1.049 137 E CA -0.289 56.027 56.400 -0.139 0.000 0.876 137 E CB 0.766 30.302 29.700 -0.272 0.000 1.035 137 E HN 0.485 nan 8.360 nan 0.000 0.419 138 V N 2.753 122.658 119.914 -0.015 0.000 3.645 138 V HA 0.409 4.527 4.120 -0.002 0.000 0.275 138 V C -0.146 176.043 176.094 0.159 0.000 1.356 138 V CA -0.215 62.127 62.300 0.070 0.000 1.051 138 V CB -0.150 31.723 31.823 0.084 0.000 0.828 138 V HN 0.507 nan 8.190 nan 0.000 0.441 139 F N 0.244 120.151 119.950 -0.073 0.000 2.635 139 F HA 0.761 5.287 4.527 -0.001 0.000 0.314 139 F C -1.458 174.300 175.800 -0.070 0.000 1.119 139 F CA -0.747 57.231 58.000 -0.036 0.000 1.000 139 F CB 2.093 41.101 39.000 0.014 0.000 1.278 139 F HN -0.063 nan 8.300 nan 0.000 0.446 140 V N 5.635 125.064 119.914 -0.810 0.000 2.817 140 V HA 0.685 4.804 4.120 -0.002 0.000 0.303 140 V C -1.970 173.657 176.094 -0.778 0.000 1.151 140 V CA -0.005 61.873 62.300 -0.704 0.000 0.929 140 V CB 1.862 33.389 31.823 -0.493 0.000 1.030 140 V HN 0.961 nan 8.190 nan 0.000 0.427 141 E N 4.404 124.288 120.200 -0.527 0.000 2.343 141 E HA 0.388 4.736 4.350 -0.002 0.000 0.278 141 E C -1.226 175.165 176.600 -0.350 0.000 0.910 141 E CA -0.897 55.307 56.400 -0.327 0.000 0.757 141 E CB 2.158 31.716 29.700 -0.235 0.000 1.218 141 E HN 0.809 nan 8.360 nan 0.000 0.435 142 K N 2.189 122.263 120.400 -0.543 0.000 2.447 142 K HA 0.160 4.479 4.320 -0.002 0.000 0.281 142 K C 0.150 176.212 176.600 -0.897 0.000 1.031 142 K CA 0.330 55.881 56.287 -1.227 0.000 1.019 142 K CB 0.381 32.374 32.500 -0.844 0.000 0.918 142 K HN 0.613 nan 8.250 nan 0.000 0.476 143 G N 3.274 111.269 108.800 -1.342 0.000 2.634 143 G HA2 0.106 4.064 3.960 -0.002 0.000 0.255 143 G HA3 0.106 4.064 3.960 -0.002 0.000 0.255 143 G C -0.486 173.829 174.900 -0.976 0.000 1.205 143 G CA -0.768 43.501 45.100 -1.384 0.000 0.884 143 G HN 0.656 nan 8.290 nan 0.000 0.549 144 L N 1.107 122.032 121.223 -0.497 0.000 2.385 144 L HA 0.242 4.581 4.340 -0.002 0.000 0.281 144 L C -0.095 176.728 176.870 -0.079 0.000 1.106 144 L CA -0.030 54.700 54.840 -0.182 0.000 0.856 144 L CB 0.202 42.276 42.059 0.024 0.000 1.186 144 L HN 0.360 nan 8.230 nan 0.000 0.453 145 T N 4.241 118.723 114.554 -0.120 0.000 2.744 145 T HA 0.450 4.799 4.350 -0.002 0.000 0.291 145 T C -0.445 174.256 174.700 0.002 0.000 0.957 145 T CA -0.579 61.521 62.100 -0.001 0.000 1.002 145 T CB 1.197 70.034 68.868 -0.050 0.000 0.919 145 T HN 0.746 nan 8.240 nan 0.000 0.468 146 D N 0.832 121.251 120.400 0.032 0.000 2.825 146 D HA 0.172 4.810 4.640 -0.002 0.000 0.327 146 D C 0.893 177.198 176.300 0.008 0.000 1.277 146 D CA -0.796 53.212 54.000 0.012 0.000 0.950 146 D CB 0.390 41.201 40.800 0.017 0.000 1.438 146 D HN 0.355 nan 8.370 nan 0.000 0.526 147 E N -0.448 119.754 120.200 0.002 0.000 2.085 147 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 147 E C 1.288 177.891 176.600 0.005 0.000 0.994 147 E CA 1.046 57.444 56.400 -0.004 0.000 0.801 147 E CB 0.138 29.837 29.700 -0.002 0.000 0.743 147 E HN 0.208 nan 8.360 nan 0.000 0.453 148 K N 0.269 120.683 120.400 0.023 0.000 2.296 148 K HA 0.024 4.343 4.320 -0.002 0.000 0.200 148 K C 0.193 176.828 176.600 0.058 0.000 1.048 148 K CA 0.421 56.730 56.287 0.037 0.000 0.966 148 K CB 0.136 32.660 32.500 0.041 0.000 0.754 148 K HN 0.162 nan 8.250 nan 0.000 0.466 149 N N 1.553 120.295 118.700 0.070 0.000 2.841 149 N HA 0.129 4.867 4.740 -0.002 0.000 0.257 149 N C -2.528 173.045 175.510 0.105 0.000 1.396 149 N CA -1.016 52.104 53.050 0.117 0.000 0.823 149 N CB 1.646 40.240 38.487 0.178 0.000 1.162 149 N HN -0.055 nan 8.380 nan 0.000 0.503 150 P HA 0.118 nan 4.420 nan 0.000 0.253 150 P C -0.938 176.097 177.300 -0.442 0.000 1.508 150 P CA 0.256 63.217 63.100 -0.230 0.000 0.883 150 P CB -0.278 31.212 31.700 -0.349 0.000 1.519 151 Y N -1.767 118.571 120.300 0.063 0.000 2.605 151 Y HA 0.426 4.974 4.550 -0.003 0.000 0.343 151 Y C 0.856 176.837 175.900 0.135 0.000 1.036 151 Y CA -0.948 57.196 58.100 0.074 0.000 1.065 151 Y CB 1.086 39.567 38.460 0.034 0.000 1.288 151 Y HN -0.413 nan 8.280 nan 0.000 0.481 152 T N 2.697 117.398 114.554 0.246 0.000 2.806 152 T HA 0.466 4.815 4.350 -0.002 0.000 0.290 152 T C -1.286 173.382 174.700 -0.052 0.000 0.966 152 T CA -0.400 61.724 62.100 0.040 0.000 1.060 152 T CB -0.276 68.601 68.868 0.015 0.000 0.927 152 T HN 0.537 nan 8.240 nan 0.000 0.485 153 Y N 0.495 120.530 120.300 -0.441 0.000 2.609 153 Y HA 0.714 5.263 4.550 -0.002 0.000 0.336 153 Y C -2.086 173.452 175.900 -0.604 0.000 1.129 153 Y CA -1.786 56.041 58.100 -0.455 0.000 1.040 153 Y CB 1.210 39.426 38.460 -0.407 0.000 1.310 153 Y HN 0.472 nan 8.280 nan 0.000 0.460 154 Y N 1.063 121.140 120.300 -0.371 0.000 2.442 154 Y HA 0.471 5.020 4.550 -0.001 0.000 0.344 154 Y C -1.310 174.396 175.900 -0.325 0.000 0.976 154 Y CA -1.395 56.449 58.100 -0.427 0.000 1.040 154 Y CB 1.896 40.227 38.460 -0.215 0.000 1.228 154 Y HN 0.636 nan 8.280 nan 0.000 0.451 155 Y N 3.593 123.810 120.300 -0.139 0.000 2.404 155 Y HA 0.292 4.841 4.550 -0.002 0.000 0.344 155 Y C 0.299 176.169 175.900 -0.051 0.000 0.995 155 Y CA -0.202 57.855 58.100 -0.073 0.000 1.201 155 Y CB 0.311 38.633 38.460 -0.231 0.000 1.151 155 Y HN 0.464 nan 8.280 nan 0.000 0.517 156 H N 2.369 121.613 119.070 0.289 0.000 2.492 156 H HA 0.602 5.156 4.556 -0.003 0.000 0.345 156 H C -0.971 174.483 175.328 0.210 0.000 1.136 156 H CA -0.889 55.255 56.048 0.159 0.000 1.202 156 H CB 2.344 32.162 29.762 0.094 0.000 1.524 156 H HN 0.341 nan 8.280 nan 0.000 0.506 157 V N 3.631 123.639 119.914 0.157 0.000 2.656 157 V HA 0.284 4.403 4.120 -0.002 0.000 0.307 157 V C -1.120 174.919 176.094 -0.092 0.000 1.051 157 V CA -0.806 61.535 62.300 0.068 0.000 0.893 157 V CB 1.551 33.389 31.823 0.026 0.000 0.999 157 V HN 0.634 nan 8.190 nan 0.000 0.426 158 Y N 1.571 121.948 120.300 0.129 0.000 2.462 158 Y HA 0.651 5.199 4.550 -0.003 0.000 0.346 158 Y C 0.149 176.262 175.900 0.356 0.000 0.976 158 Y CA -0.812 57.443 58.100 0.259 0.000 1.044 158 Y CB 2.141 40.779 38.460 0.297 0.000 1.230 158 Y HN 0.553 nan 8.280 nan 0.000 0.455 159 E N 1.910 122.374 120.200 0.440 0.000 2.222 159 E HA 0.289 4.638 4.350 -0.002 0.000 0.267 159 E C -1.223 175.278 176.600 -0.164 0.000 0.884 159 E CA -1.226 55.265 56.400 0.151 0.000 0.764 159 E CB 2.343 32.071 29.700 0.046 0.000 1.169 159 E HN 0.376 nan 8.360 nan 0.000 0.413 160 K N 2.202 122.102 120.400 -0.833 0.000 2.298 160 K HA 0.045 4.364 4.320 -0.002 0.000 0.280 160 K C 0.652 176.917 176.600 -0.558 0.000 1.032 160 K CA -0.105 55.404 56.287 -1.297 0.000 0.958 160 K CB 0.684 32.187 32.500 -1.662 0.000 0.978 160 K HN 0.448 nan 8.250 nan 0.000 0.472 161 Q N 2.542 122.098 119.800 -0.407 0.000 2.250 161 Q HA -0.009 4.330 4.340 -0.002 0.000 0.200 161 Q C 0.002 175.886 176.000 -0.193 0.000 0.941 161 Q CA 0.660 56.333 55.803 -0.216 0.000 0.872 161 Q CB -0.037 28.628 28.738 -0.122 0.000 0.965 161 Q HN 0.721 nan 8.270 nan 0.000 0.480 162 Q N 0.000 119.666 119.800 -0.223 0.000 2.315 162 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 162 Q CA 0.000 55.709 55.803 -0.157 0.000 1.022 162 Q CB 0.000 28.648 28.738 -0.151 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481