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 1p46_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQIGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.755 176.300 -0.909 0.000 1.140 1 M CA 0.000 54.737 55.300 -0.938 0.000 0.988 1 M CB 0.000 31.612 32.600 -1.647 0.000 1.302 2 N N 1.766 119.982 118.700 -0.806 0.000 3.046 2 N HA 0.429 5.168 4.740 -0.001 0.000 0.243 2 N C -0.205 175.161 175.510 -0.240 0.000 1.452 2 N CA -0.737 52.119 53.050 -0.323 0.000 0.882 2 N CB 0.257 38.718 38.487 -0.043 0.000 1.425 2 N HN 0.533 nan 8.380 nan 0.000 0.517 3 I N -0.212 120.352 120.570 -0.010 0.000 2.264 3 I HA -0.030 4.139 4.170 -0.001 0.000 0.248 3 I C 1.034 177.039 176.117 -0.187 0.000 1.111 3 I CA 1.464 62.706 61.300 -0.097 0.000 1.382 3 I CB -0.502 37.402 38.000 -0.160 0.000 1.060 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.904 120.804 119.950 -0.083 0.000 2.113 4 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 4 F C 2.523 178.394 175.800 0.118 0.000 1.103 4 F CA 1.777 59.796 58.000 0.031 0.000 1.248 4 F CB -0.786 38.202 39.000 -0.021 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.157 120.119 120.200 0.127 0.000 2.110 5 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 5 E C 2.203 178.748 176.600 -0.092 0.000 0.988 5 E CA 1.286 57.678 56.400 -0.013 0.000 0.804 5 E CB -0.275 29.335 29.700 -0.150 0.000 0.745 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.612 120.079 119.600 -0.222 0.000 2.077 6 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 6 M C 2.145 178.367 176.300 -0.131 0.000 1.070 6 M CA 1.467 56.557 55.300 -0.350 0.000 1.125 6 M CB 0.018 32.327 32.600 -0.485 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.129 121.042 121.223 -0.086 0.000 2.141 7 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 7 L C 2.614 179.407 176.870 -0.128 0.000 1.094 7 L CA 0.877 55.650 54.840 -0.112 0.000 0.763 7 L CB -0.531 41.417 42.059 -0.185 0.000 0.908 7 L HN 0.340 nan 8.230 nan 0.000 0.437 8 R N 0.898 121.354 120.500 -0.074 0.000 2.091 8 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 8 R C 1.981 178.234 176.300 -0.078 0.000 1.136 8 R CA 1.738 57.733 56.100 -0.176 0.000 0.959 8 R CB -0.550 29.714 30.300 -0.061 0.000 0.856 8 R HN 0.286 nan 8.270 nan 0.000 0.437 9 I N 0.387 120.960 120.570 0.003 0.000 2.252 9 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 9 I C 1.350 177.511 176.117 0.073 0.000 1.102 9 I CA 1.478 62.814 61.300 0.061 0.000 1.385 9 I CB -0.284 37.820 38.000 0.174 0.000 1.064 9 I HN 0.191 nan 8.210 nan 0.000 0.414 10 D N 0.392 120.857 120.400 0.108 0.000 2.224 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 10 D C 1.980 178.320 176.300 0.066 0.000 0.965 10 D CA 0.995 55.065 54.000 0.116 0.000 0.852 10 D CB -0.009 40.892 40.800 0.170 0.000 0.947 10 D HN 0.336 nan 8.370 nan 0.000 0.494 11 E N -0.052 120.152 120.200 0.006 0.000 2.431 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.200 11 E C 1.314 177.919 176.600 0.007 0.000 0.995 11 E CA 0.357 56.777 56.400 0.033 0.000 0.915 11 E CB 0.892 30.596 29.700 0.007 0.000 0.930 11 E HN 0.171 nan 8.360 nan 0.000 0.496 12 G N 1.690 110.461 108.800 -0.048 0.000 2.750 12 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.228 12 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.228 12 G C -0.928 173.919 174.900 -0.089 0.000 1.367 12 G CA -0.128 44.930 45.100 -0.069 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.057 121.114 121.223 -0.088 0.000 2.482 13 L HA 0.834 5.173 4.340 -0.001 0.000 0.269 13 L C -0.210 176.619 176.870 -0.068 0.000 0.967 13 L CA -0.605 54.197 54.840 -0.063 0.000 0.851 13 L CB 1.581 43.604 42.059 -0.060 0.000 1.242 13 L HN 0.805 nan 8.230 nan 0.000 0.404 14 R N 5.574 126.055 120.500 -0.031 0.000 2.538 14 R HA 0.480 4.819 4.340 -0.001 0.000 0.292 14 R C 0.008 176.362 176.300 0.090 0.000 1.008 14 R CA -0.728 55.347 56.100 -0.041 0.000 0.896 14 R CB 1.961 32.092 30.300 -0.282 0.000 1.187 14 R HN 0.702 nan 8.270 nan 0.000 0.440 15 L N 1.218 122.479 121.223 0.063 0.000 2.558 15 L HA 0.114 4.453 4.340 -0.001 0.000 0.225 15 L C 0.531 177.458 176.870 0.096 0.000 1.128 15 L CA 0.531 55.417 54.840 0.076 0.000 0.868 15 L CB -0.207 41.877 42.059 0.042 0.000 1.006 15 L HN 0.360 nan 8.230 nan 0.000 0.454 16 K N 0.656 121.133 120.400 0.129 0.000 2.328 16 K HA 0.425 4.745 4.320 -0.001 0.000 0.246 16 K C -0.481 176.252 176.600 0.223 0.000 0.955 16 K CA -0.589 55.778 56.287 0.132 0.000 0.817 16 K CB 1.256 33.816 32.500 0.099 0.000 1.208 16 K HN -0.115 nan 8.250 nan 0.000 0.432 17 I N 4.770 125.431 120.570 0.152 0.000 2.752 17 I HA 0.020 4.189 4.170 -0.001 0.000 0.289 17 I C -0.260 176.007 176.117 0.251 0.000 1.197 17 I CA 0.615 62.001 61.300 0.143 0.000 1.432 17 I CB -0.211 37.802 38.000 0.021 0.000 1.359 17 I HN 0.675 nan 8.210 nan 0.000 0.571 18 Y N 4.136 124.538 120.300 0.170 0.000 2.689 18 Y HA 0.628 5.177 4.550 -0.001 0.000 0.333 18 Y C -1.256 174.758 175.900 0.190 0.000 1.190 18 Y CA -1.634 56.565 58.100 0.164 0.000 1.063 18 Y CB 0.899 39.416 38.460 0.095 0.000 1.294 18 Y HN 0.237 nan 8.280 nan 0.000 0.466 19 K N 2.368 122.861 120.400 0.155 0.000 2.183 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.274 19 K C -0.824 175.811 176.600 0.058 0.000 1.009 19 K CA -0.793 55.470 56.287 -0.039 0.000 0.888 19 K CB 0.981 33.420 32.500 -0.102 0.000 1.078 19 K HN 0.795 nan 8.250 nan 0.000 0.459 20 D N 0.899 121.258 120.400 -0.068 0.000 2.398 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.264 20 D C 1.132 177.442 176.300 0.018 0.000 1.263 20 D CA -0.172 53.871 54.000 0.072 0.000 1.037 20 D CB 0.038 40.865 40.800 0.045 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -3.207 111.369 114.554 0.036 0.000 2.929 21 T HA -0.119 4.231 4.350 -0.001 0.000 0.271 21 T C 1.067 175.705 174.700 -0.102 0.000 1.085 21 T CA 0.848 62.941 62.100 -0.011 0.000 1.125 21 T CB -0.212 68.670 68.868 0.023 0.000 0.874 21 T HN 0.380 nan 8.240 nan 0.000 0.494 22 E N 0.842 120.920 120.200 -0.205 0.000 2.479 22 E HA 0.244 4.593 4.350 -0.001 0.000 0.193 22 E C 1.595 177.786 176.600 -0.681 0.000 1.049 22 E CA 0.521 56.661 56.400 -0.432 0.000 0.870 22 E CB 0.113 29.484 29.700 -0.548 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.218 109.747 108.800 -0.452 0.000 2.143 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 23 G C -0.297 174.332 174.900 -0.452 0.000 0.981 23 G CA 0.001 44.859 45.100 -0.403 0.000 0.665 23 G HN 0.128 nan 8.290 nan 0.000 0.528 24 Y N 0.040 120.217 120.300 -0.205 0.000 2.334 24 Y HA 0.591 5.140 4.550 -0.001 0.000 0.328 24 Y C 0.994 176.733 175.900 -0.269 0.000 1.130 24 Y CA -2.102 55.847 58.100 -0.251 0.000 1.163 24 Y CB 0.479 38.857 38.460 -0.137 0.000 1.207 24 Y HN 0.208 nan 8.280 nan 0.000 0.471 25 Y N 1.843 122.185 120.300 0.070 0.000 2.632 25 Y HA 0.201 4.750 4.550 -0.001 0.000 0.329 25 Y C 0.690 176.498 175.900 -0.153 0.000 1.174 25 Y CA 0.613 58.672 58.100 -0.069 0.000 1.469 25 Y CB 0.327 38.769 38.460 -0.031 0.000 1.242 25 Y HN 0.511 nan 8.280 nan 0.000 0.540 26 T N 4.735 119.174 114.554 -0.192 0.000 2.864 26 T HA 0.671 5.021 4.350 -0.001 0.000 0.299 26 T C -1.212 173.296 174.700 -0.319 0.000 1.166 26 T CA -0.736 61.182 62.100 -0.303 0.000 1.007 26 T CB 2.129 70.709 68.868 -0.480 0.000 1.219 26 T HN 0.541 nan 8.240 nan 0.000 0.506 27 I N -0.521 120.054 120.570 0.008 0.000 3.181 27 I HA 0.577 4.746 4.170 -0.001 0.000 0.311 27 I C 0.650 176.951 176.117 0.307 0.000 1.287 27 I CA 0.277 61.704 61.300 0.213 0.000 0.958 27 I CB 1.644 39.746 38.000 0.169 0.000 1.294 27 I HN 0.904 nan 8.210 nan 0.000 0.467 28 G N 4.216 113.185 108.800 0.282 0.000 2.561 28 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G C -0.046 174.953 174.900 0.166 0.000 1.169 28 G CA 0.399 45.614 45.100 0.191 0.000 0.980 28 G HN 0.734 nan 8.290 nan 0.000 0.550 29 I N 2.627 123.259 120.570 0.104 0.000 2.448 29 I HA 0.479 4.648 4.170 -0.001 0.000 0.284 29 I C 1.395 177.610 176.117 0.163 0.000 1.135 29 I CA 0.627 61.883 61.300 -0.074 0.000 1.207 29 I CB 0.148 37.756 38.000 -0.653 0.000 1.548 29 I HN 1.773 nan 8.210 nan 0.000 0.543 30 G N 2.307 111.282 108.800 0.291 0.000 2.221 30 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.265 30 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.265 30 G C 0.296 175.406 174.900 0.350 0.000 1.041 30 G CA -0.161 45.180 45.100 0.402 0.000 0.807 30 G HN 0.748 nan 8.290 nan 0.000 0.502 31 H N -0.123 119.065 119.070 0.197 0.000 2.911 31 H HA 0.376 4.931 4.556 -0.001 0.000 0.273 31 H C 0.442 175.783 175.328 0.022 0.000 1.157 31 H CA -0.737 55.370 56.048 0.100 0.000 1.402 31 H CB 0.581 30.411 29.762 0.114 0.000 1.463 31 H HN 0.284 nan 8.280 nan 0.000 0.475 32 L N 6.144 127.081 121.223 -0.478 0.000 2.477 32 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 32 L C 0.220 176.823 176.870 -0.445 0.000 1.157 32 L CA 0.340 54.973 54.840 -0.345 0.000 0.889 32 L CB 0.369 42.275 42.059 -0.256 0.000 1.158 32 L HN 0.725 nan 8.230 nan 0.000 0.473 33 L N 3.286 124.401 121.223 -0.180 0.000 2.168 33 L HA 0.230 4.569 4.340 -0.001 0.000 0.203 33 L C 0.863 177.690 176.870 -0.072 0.000 1.078 33 L CA 0.862 55.656 54.840 -0.076 0.000 0.780 33 L CB -0.061 42.025 42.059 0.045 0.000 0.939 33 L HN 0.827 nan 8.230 nan 0.000 0.451 34 T N -2.224 112.291 114.554 -0.065 0.000 2.770 34 T HA 0.161 4.511 4.350 -0.001 0.000 0.323 34 T C -0.554 174.039 174.700 -0.178 0.000 1.683 34 T CA -0.658 61.384 62.100 -0.097 0.000 1.024 34 T CB 1.285 70.145 68.868 -0.014 0.000 1.557 34 T HN -0.022 nan 8.240 nan 0.000 0.494 35 K N 0.871 121.084 120.400 -0.312 0.000 2.393 35 K HA 0.224 4.544 4.320 -0.001 0.000 0.193 35 K C 0.880 177.354 176.600 -0.210 0.000 1.026 35 K CA -0.044 55.882 56.287 -0.601 0.000 1.064 35 K CB 0.333 32.313 32.500 -0.867 0.000 0.833 35 K HN 0.458 nan 8.250 nan 0.000 0.521 36 S N 2.384 118.047 115.700 -0.062 0.000 2.549 36 S HA 0.055 4.524 4.470 -0.001 0.000 0.286 36 S C -1.659 173.025 174.600 0.139 0.000 1.314 36 S CA -1.250 56.973 58.200 0.038 0.000 1.062 36 S CB 0.608 63.834 63.200 0.042 0.000 0.865 36 S HN 0.040 nan 8.310 nan 0.000 0.498 37 P HA 0.099 nan 4.420 nan 0.000 0.253 37 P C -0.101 177.369 177.300 0.284 0.000 1.260 37 P CA 0.047 63.236 63.100 0.148 0.000 0.800 37 P CB -0.069 31.681 31.700 0.084 0.000 1.162 38 S N 0.528 116.383 115.700 0.258 0.000 2.422 38 S HA 0.219 4.688 4.470 -0.001 0.000 0.298 38 S C 0.992 175.646 174.600 0.089 0.000 1.118 38 S CA -0.722 57.582 58.200 0.172 0.000 1.083 38 S CB 0.328 63.572 63.200 0.074 0.000 0.971 38 S HN -0.130 nan 8.310 nan 0.000 0.478 39 L N 5.967 127.139 121.223 -0.085 0.000 2.083 39 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 39 L C 1.990 178.694 176.870 -0.277 0.000 1.083 39 L CA 1.828 56.360 54.840 -0.513 0.000 0.752 39 L CB -0.800 41.033 42.059 -0.377 0.000 0.899 39 L HN 0.699 nan 8.230 nan 0.000 0.433 40 N N -0.008 118.619 118.700 -0.121 0.000 2.120 40 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 40 N C 1.817 177.287 175.510 -0.066 0.000 1.024 40 N CA 1.499 54.501 53.050 -0.080 0.000 0.852 40 N CB -0.278 38.185 38.487 -0.039 0.000 1.003 40 N HN 0.516 nan 8.380 nan 0.000 0.424 41 A N 1.114 123.909 122.820 -0.043 0.000 1.902 41 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 41 A C 2.385 179.951 177.584 -0.031 0.000 1.181 41 A CA 1.906 53.932 52.037 -0.019 0.000 0.623 41 A CB -0.721 18.287 19.000 0.014 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.443 42 A N -0.294 122.484 122.820 -0.071 0.000 1.933 42 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 42 A C 2.099 179.635 177.584 -0.080 0.000 1.175 42 A CA 1.842 53.832 52.037 -0.078 0.000 0.628 42 A CB -0.389 18.473 19.000 -0.231 0.000 0.814 42 A HN 0.542 nan 8.150 nan 0.000 0.444 43 K N -0.382 119.951 120.400 -0.112 0.000 2.097 43 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 43 K C 2.432 179.012 176.600 -0.035 0.000 1.050 43 K CA 1.281 57.526 56.287 -0.071 0.000 0.938 43 K CB -0.187 32.267 32.500 -0.077 0.000 0.718 43 K HN 0.462 nan 8.250 nan 0.000 0.442 44 S N 1.052 116.733 115.700 -0.032 0.000 2.368 44 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 44 S C 1.790 176.388 174.600 -0.003 0.000 1.030 44 S CA 1.212 59.403 58.200 -0.016 0.000 0.999 44 S CB -0.115 63.076 63.200 -0.015 0.000 0.844 44 S HN 0.195 nan 8.310 nan 0.000 0.459 45 E N 0.808 121.009 120.200 0.002 0.000 2.077 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 45 E C 2.092 178.717 176.600 0.041 0.000 0.989 45 E CA 0.939 57.353 56.400 0.023 0.000 0.800 45 E CB -0.603 29.115 29.700 0.030 0.000 0.746 45 E HN 0.494 nan 8.360 nan 0.000 0.452 46 L N 2.028 123.272 121.223 0.034 0.000 2.017 46 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 46 L C 1.521 178.399 176.870 0.014 0.000 1.073 46 L CA 1.937 56.800 54.840 0.037 0.000 0.745 46 L CB -0.559 41.516 42.059 0.026 0.000 0.894 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.292 120.111 120.400 0.005 0.000 2.123 47 D HA -0.235 4.404 4.640 -0.001 0.000 0.196 47 D C 2.132 178.432 176.300 0.001 0.000 0.992 47 D CA 1.468 55.468 54.000 0.000 0.000 0.833 47 D CB -0.121 40.677 40.800 -0.004 0.000 0.954 47 D HN 0.422 nan 8.370 nan 0.000 0.455 48 K N 0.572 120.975 120.400 0.005 0.000 2.057 48 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 48 K C 1.979 178.582 176.600 0.006 0.000 1.049 48 K CA 1.246 57.537 56.287 0.006 0.000 0.931 48 K CB -0.020 32.486 32.500 0.010 0.000 0.714 48 K HN 0.035 nan 8.250 nan 0.000 0.440 49 A N 1.112 123.938 122.820 0.011 0.000 1.930 49 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 49 A C 1.978 179.544 177.584 -0.030 0.000 1.175 49 A CA 1.081 53.114 52.037 -0.006 0.000 0.627 49 A CB -0.278 18.717 19.000 -0.009 0.000 0.815 49 A HN 0.301 nan 8.150 nan 0.000 0.443 50 I N -1.528 119.027 120.570 -0.024 0.000 2.852 50 I HA 0.076 4.245 4.170 -0.001 0.000 0.264 50 I C 1.826 177.936 176.117 -0.011 0.000 1.179 50 I CA 1.487 62.774 61.300 -0.022 0.000 1.480 50 I CB -1.053 36.937 38.000 -0.017 0.000 1.111 50 I HN 0.534 nan 8.210 nan 0.000 0.441 51 G N 2.611 111.407 108.800 -0.007 0.000 2.132 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.234 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.234 51 G C 0.362 175.260 174.900 -0.003 0.000 0.989 51 G CA 0.388 45.486 45.100 -0.004 0.000 0.676 51 G HN 0.567 nan 8.290 nan 0.000 0.522 52 R N -1.751 118.747 120.500 -0.003 0.000 2.712 52 R HA 0.514 4.853 4.340 -0.001 0.000 0.272 52 R C -1.175 175.124 176.300 -0.002 0.000 1.032 52 R CA -1.054 55.044 56.100 -0.002 0.000 0.874 52 R CB 0.301 30.601 30.300 -0.001 0.000 1.256 52 R HN 0.020 nan 8.270 nan 0.000 0.468 53 N N 1.427 120.126 118.700 -0.002 0.000 2.448 53 N HA -0.003 4.737 4.740 -0.001 0.000 0.250 53 N C 0.416 175.924 175.510 -0.002 0.000 1.136 53 N CA 0.483 53.531 53.050 -0.003 0.000 0.953 53 N CB 1.285 39.770 38.487 -0.004 0.000 1.251 53 N HN 0.722 nan 8.380 nan 0.000 0.502 54 T N 0.435 114.988 114.554 -0.002 0.000 3.014 54 T HA -0.053 4.297 4.350 -0.001 0.000 0.263 54 T C 0.948 175.647 174.700 -0.001 0.000 1.078 54 T CA 0.374 62.474 62.100 0.000 0.000 1.135 54 T CB -0.073 68.797 68.868 0.003 0.000 0.895 54 T HN 0.544 nan 8.240 nan 0.000 0.480 55 N N 0.814 119.510 118.700 -0.007 0.000 2.747 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 55 N C 0.886 176.391 175.510 -0.008 0.000 1.107 55 N CA 1.486 54.530 53.050 -0.010 0.000 0.707 55 N CB -1.633 36.851 38.487 -0.006 0.000 1.054 55 N HN 1.185 nan 8.380 nan 0.000 0.555 56 G N -2.605 106.190 108.800 -0.009 0.000 2.155 56 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 56 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 56 G C -0.103 174.810 174.900 0.022 0.000 0.983 56 G CA 0.506 45.605 45.100 -0.002 0.000 0.676 56 G HN 0.928 nan 8.290 nan 0.000 0.528 57 V N 1.558 121.485 119.914 0.022 0.000 2.638 57 V HA 0.779 4.898 4.120 -0.001 0.000 0.306 57 V C 0.448 176.559 176.094 0.029 0.000 1.052 57 V CA -0.435 61.884 62.300 0.032 0.000 0.885 57 V CB 1.915 33.753 31.823 0.026 0.000 0.999 57 V HN 0.705 nan 8.190 nan 0.000 0.424 58 I N 0.989 121.581 120.570 0.037 0.000 3.108 58 I HA 0.882 5.052 4.170 -0.001 0.000 0.312 58 I C 0.260 176.395 176.117 0.030 0.000 1.095 58 I CA -0.638 60.680 61.300 0.030 0.000 1.000 58 I CB 2.539 40.558 38.000 0.033 0.000 1.229 58 I HN 0.651 nan 8.210 nan 0.000 0.454 59 T N -0.919 113.650 114.554 0.024 0.000 2.847 59 T HA 0.300 4.650 4.350 -0.001 0.000 0.279 59 T C 0.752 175.469 174.700 0.028 0.000 0.984 59 T CA -0.425 61.688 62.100 0.022 0.000 0.988 59 T CB 1.785 70.663 68.868 0.017 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.120 120.535 120.400 0.025 0.000 2.057 60 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 60 K C 1.574 178.197 176.600 0.038 0.000 1.049 60 K CA 1.749 58.053 56.287 0.029 0.000 0.931 60 K CB -0.357 32.155 32.500 0.020 0.000 0.714 60 K HN 0.617 nan 8.250 nan 0.000 0.440 61 D N 0.716 121.134 120.400 0.030 0.000 2.123 61 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 61 D C 1.680 178.003 176.300 0.039 0.000 0.992 61 D CA 1.306 55.325 54.000 0.031 0.000 0.833 61 D CB -0.036 40.776 40.800 0.019 0.000 0.954 61 D HN 0.354 nan 8.370 nan 0.000 0.455 62 E N 0.274 120.492 120.200 0.031 0.000 2.077 62 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 62 E C 2.097 178.722 176.600 0.040 0.000 0.989 62 E CA 0.959 57.374 56.400 0.026 0.000 0.800 62 E CB -0.076 29.634 29.700 0.015 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.442 124.296 122.820 0.056 0.000 1.908 63 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 63 A C 1.943 179.616 177.584 0.148 0.000 1.181 63 A CA 1.662 53.749 52.037 0.084 0.000 0.627 63 A CB -0.444 18.600 19.000 0.073 0.000 0.818 63 A HN 0.178 nan 8.150 nan 0.000 0.445 64 E N -0.745 119.544 120.200 0.148 0.000 2.106 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 64 E C 2.098 178.824 176.600 0.211 0.000 0.984 64 E CA 1.243 57.779 56.400 0.227 0.000 0.806 64 E CB -0.088 29.701 29.700 0.149 0.000 0.750 64 E HN 0.674 nan 8.360 nan 0.000 0.458 65 K N 0.994 121.465 120.400 0.119 0.000 2.026 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 65 K C 2.105 178.762 176.600 0.096 0.000 1.048 65 K CA 0.916 57.253 56.287 0.084 0.000 0.929 65 K CB -0.026 32.498 32.500 0.040 0.000 0.713 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 0.341 121.606 121.223 0.070 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 66 L C 2.473 179.477 176.870 0.223 0.000 1.083 66 L CA 0.924 55.778 54.840 0.023 0.000 0.752 66 L CB -0.558 41.386 42.059 -0.191 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.354 121.391 119.950 0.144 0.000 2.102 67 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 67 F C 2.263 178.229 175.800 0.277 0.000 1.105 67 F CA 1.931 60.082 58.000 0.251 0.000 1.239 67 F CB -0.752 38.388 39.000 0.235 0.000 0.991 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 N N -0.544 118.259 118.700 0.172 0.000 2.104 68 N HA -0.248 4.491 4.740 -0.001 0.000 0.190 68 N C 1.901 177.465 175.510 0.090 0.000 1.024 68 N CA 1.327 54.461 53.050 0.140 0.000 0.853 68 N CB -0.119 38.449 38.487 0.134 0.000 1.008 68 N HN 0.497 nan 8.380 nan 0.000 0.424 69 Q N -0.103 119.755 119.800 0.098 0.000 2.084 69 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 69 Q C 1.151 177.199 176.000 0.079 0.000 0.978 69 Q CA 1.240 57.087 55.803 0.073 0.000 0.844 69 Q CB 0.092 28.867 28.738 0.061 0.000 0.898 69 Q HN 0.473 nan 8.270 nan 0.000 0.426 70 D N -0.120 120.367 120.400 0.146 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 70 D C 1.996 178.383 176.300 0.145 0.000 0.982 70 D CA 0.848 54.944 54.000 0.159 0.000 0.828 70 D CB -0.146 40.819 40.800 0.276 0.000 0.967 70 D HN 0.051 nan 8.370 nan 0.000 0.464 71 V N 1.257 121.204 119.914 0.055 0.000 2.261 71 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 71 V C 2.198 178.246 176.094 -0.077 0.000 1.047 71 V CA 1.840 64.062 62.300 -0.130 0.000 1.015 71 V CB -0.451 30.931 31.823 -0.734 0.000 0.642 71 V HN 0.073 nan 8.190 nan 0.000 0.446 72 D N 0.271 120.648 120.400 -0.037 0.000 2.104 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 72 D C 2.140 178.428 176.300 -0.020 0.000 0.994 72 D CA 1.705 55.700 54.000 -0.008 0.000 0.830 72 D CB -0.207 40.610 40.800 0.027 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.412 123.227 122.820 -0.009 0.000 1.940 73 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 73 A C 2.358 179.915 177.584 -0.045 0.000 1.176 73 A CA 2.381 54.403 52.037 -0.025 0.000 0.631 73 A CB -0.936 18.053 19.000 -0.020 0.000 0.814 73 A HN 0.315 nan 8.150 nan 0.000 0.446 74 A N -0.555 122.248 122.820 -0.029 0.000 1.902 74 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 74 A C 2.232 179.765 177.584 -0.085 0.000 1.181 74 A CA 1.759 53.775 52.037 -0.035 0.000 0.623 74 A CB -0.937 18.095 19.000 0.055 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.107 119.965 119.914 -0.095 0.000 2.295 75 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 75 V C 2.616 178.595 176.094 -0.191 0.000 1.049 75 V CA 2.319 64.512 62.300 -0.179 0.000 1.024 75 V CB -0.898 30.856 31.823 -0.116 0.000 0.648 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N 0.257 120.690 120.500 -0.112 0.000 2.105 76 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 76 R C 2.467 178.706 176.300 -0.103 0.000 1.135 76 R CA 1.514 57.558 56.100 -0.093 0.000 0.967 76 R CB -0.840 29.427 30.300 -0.054 0.000 0.861 76 R HN 0.607 nan 8.270 nan 0.000 0.442 77 G N 1.045 109.784 108.800 -0.102 0.000 2.402 77 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 77 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 77 G C 1.446 176.275 174.900 -0.119 0.000 1.162 77 G CA 0.506 45.548 45.100 -0.096 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.477 120.945 120.570 -0.170 0.000 2.163 78 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 78 I C 2.632 178.628 176.117 -0.201 0.000 1.085 78 I CA 0.926 62.097 61.300 -0.215 0.000 1.347 78 I CB -0.203 37.566 38.000 -0.386 0.000 1.044 78 I HN 0.116 nan 8.210 nan 0.000 0.408 79 L N -0.143 120.942 121.223 -0.231 0.000 2.265 79 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 79 L C 2.371 179.196 176.870 -0.074 0.000 1.117 79 L CA 1.039 55.794 54.840 -0.143 0.000 0.782 79 L CB -0.415 41.569 42.059 -0.125 0.000 0.914 79 L HN 0.155 nan 8.230 nan 0.000 0.441 80 R N -0.625 119.830 120.500 -0.075 0.000 2.312 80 R HA 0.053 4.392 4.340 -0.001 0.000 0.205 80 R C 0.436 176.710 176.300 -0.044 0.000 0.904 80 R CA -0.137 55.933 56.100 -0.050 0.000 1.052 80 R CB 0.150 30.420 30.300 -0.049 0.000 1.014 80 R HN 0.227 nan 8.270 nan 0.000 0.503 81 N N -0.430 118.238 118.700 -0.053 0.000 2.434 81 N HA 0.130 4.869 4.740 -0.001 0.000 0.272 81 N C 0.602 176.096 175.510 -0.026 0.000 1.040 81 N CA -0.077 52.946 53.050 -0.044 0.000 0.956 81 N CB 1.505 39.957 38.487 -0.059 0.000 1.108 81 N HN 0.046 nan 8.380 nan 0.000 0.481 82 A N 3.374 126.183 122.820 -0.019 0.000 2.070 82 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 82 A C 1.783 179.366 177.584 -0.002 0.000 1.159 82 A CA 1.375 53.408 52.037 -0.008 0.000 0.656 82 A CB -0.141 18.855 19.000 -0.008 0.000 0.800 82 A HN 0.723 nan 8.150 nan 0.000 0.453 83 K N -0.628 119.766 120.400 -0.010 0.000 2.166 83 K HA 0.261 4.581 4.320 -0.001 0.000 0.201 83 K C 1.589 178.193 176.600 0.007 0.000 1.052 83 K CA 0.647 56.932 56.287 -0.004 0.000 0.969 83 K CB -0.114 32.378 32.500 -0.013 0.000 0.761 83 K HN 0.451 nan 8.250 nan 0.000 0.459 84 L N 0.438 121.661 121.223 -0.000 0.000 2.249 84 L HA 0.064 4.404 4.340 -0.001 0.000 0.207 84 L C 2.309 179.224 176.870 0.074 0.000 1.090 84 L CA 0.578 55.432 54.840 0.025 0.000 0.802 84 L CB -0.250 41.799 42.059 -0.016 0.000 0.947 84 L HN 0.094 nan 8.230 nan 0.000 0.453 85 K N 1.038 121.465 120.400 0.044 0.000 2.020 85 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 85 K C -0.533 176.150 176.600 0.138 0.000 1.050 85 K CA 1.908 58.244 56.287 0.081 0.000 0.929 85 K CB -0.846 31.676 32.500 0.036 0.000 0.714 85 K HN 0.154 nan 8.250 nan 0.000 0.443 86 P HA -0.128 nan 4.420 nan 0.000 0.216 86 P C 1.574 178.930 177.300 0.094 0.000 1.153 86 P CA 1.133 64.279 63.100 0.078 0.000 0.848 86 P CB -0.078 31.649 31.700 0.046 0.000 0.787 87 V N -0.757 119.219 119.914 0.104 0.000 2.261 87 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 87 V C 2.578 178.763 176.094 0.151 0.000 1.047 87 V CA 1.861 64.228 62.300 0.111 0.000 1.015 87 V CB -1.701 30.182 31.823 0.101 0.000 0.642 87 V HN -0.032 nan 8.190 nan 0.000 0.446 88 Y N 1.641 121.978 120.300 0.063 0.000 2.114 88 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 88 Y C 2.400 178.339 175.900 0.065 0.000 1.165 88 Y CA 2.243 60.386 58.100 0.071 0.000 1.148 88 Y CB -0.438 38.051 38.460 0.048 0.000 0.972 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -0.812 119.681 120.400 0.155 0.000 2.218 89 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 89 D C 2.361 178.654 176.300 -0.011 0.000 0.976 89 D CA 1.499 55.529 54.000 0.051 0.000 0.853 89 D CB -0.409 40.458 40.800 0.111 0.000 0.939 89 D HN 0.512 nan 8.370 nan 0.000 0.481 90 S N -0.538 115.173 115.700 0.019 0.000 2.522 90 S HA -0.000 4.469 4.470 -0.001 0.000 0.227 90 S C 1.033 175.660 174.600 0.044 0.000 0.986 90 S CA -0.057 58.163 58.200 0.033 0.000 0.929 90 S CB -0.117 63.112 63.200 0.049 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.687 123.907 121.223 -0.006 0.000 2.416 91 L HA 0.396 4.736 4.340 -0.001 0.000 0.262 91 L C 0.512 177.341 176.870 -0.069 0.000 1.093 91 L CA -0.995 53.853 54.840 0.014 0.000 0.801 91 L CB 0.543 42.591 42.059 -0.019 0.000 1.191 91 L HN 0.372 nan 8.230 nan 0.000 0.459 92 D N 0.847 121.214 120.400 -0.056 0.000 2.358 92 D HA 0.082 4.722 4.640 -0.001 0.000 0.244 92 D C 0.751 176.969 176.300 -0.138 0.000 1.163 92 D CA -0.137 53.811 54.000 -0.087 0.000 0.945 92 D CB 1.569 42.311 40.800 -0.096 0.000 1.152 92 D HN 0.584 nan 8.370 nan 0.000 0.451 93 A N 1.237 123.993 122.820 -0.107 0.000 1.940 93 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 93 A C 2.346 179.860 177.584 -0.115 0.000 1.176 93 A CA 1.551 53.538 52.037 -0.083 0.000 0.631 93 A CB -0.866 18.133 19.000 -0.002 0.000 0.814 93 A HN 0.467 nan 8.150 nan 0.000 0.446 94 V N -0.100 119.681 119.914 -0.222 0.000 2.261 94 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 94 V C 2.617 178.398 176.094 -0.521 0.000 1.047 94 V CA 2.265 64.262 62.300 -0.505 0.000 1.015 94 V CB -0.793 30.589 31.823 -0.734 0.000 0.642 94 V HN 0.539 nan 8.190 nan 0.000 0.446 95 R N -0.407 119.857 120.500 -0.392 0.000 2.115 95 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 95 R C 2.516 178.707 176.300 -0.182 0.000 1.111 95 R CA 1.108 57.017 56.100 -0.319 0.000 0.976 95 R CB -0.317 29.879 30.300 -0.172 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.363 120.765 120.500 -0.162 0.000 2.096 96 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 96 R C 2.332 178.651 176.300 0.032 0.000 1.127 96 R CA 1.409 57.442 56.100 -0.112 0.000 0.968 96 R CB -0.331 29.785 30.300 -0.306 0.000 0.861 96 R HN 0.197 nan 8.270 nan 0.000 0.440 97 A N 1.197 123.989 122.820 -0.047 0.000 1.902 97 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 97 A C 2.375 179.909 177.584 -0.083 0.000 1.181 97 A CA 1.721 53.761 52.037 0.006 0.000 0.623 97 A CB -0.699 18.387 19.000 0.143 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.605 122.028 122.820 -0.312 0.000 1.908 98 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 98 A C 2.156 179.608 177.584 -0.220 0.000 1.181 98 A CA 1.842 53.559 52.037 -0.532 0.000 0.627 98 A CB -0.595 17.532 19.000 -1.455 0.000 0.818 98 A HN 0.681 nan 8.150 nan 0.000 0.445 99 L N -0.234 121.010 121.223 0.035 0.000 2.056 99 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 99 L C 2.241 179.219 176.870 0.179 0.000 1.078 99 L CA 1.642 56.679 54.840 0.327 0.000 0.749 99 L CB -0.372 41.960 42.059 0.455 0.000 0.901 99 L HN 0.427 nan 8.230 nan 0.000 0.433 100 I N -0.157 120.501 120.570 0.148 0.000 2.208 100 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 100 I C 2.391 178.566 176.117 0.097 0.000 1.097 100 I CA 1.378 62.737 61.300 0.098 0.000 1.363 100 I CB -0.623 37.417 38.000 0.067 0.000 1.051 100 I HN 0.454 nan 8.210 nan 0.000 0.413 101 N N 1.294 120.033 118.700 0.064 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 101 N C 1.963 177.560 175.510 0.146 0.000 1.031 101 N CA 1.837 54.935 53.050 0.081 0.000 0.852 101 N CB -0.122 38.407 38.487 0.070 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N 0.016 119.673 119.600 0.094 0.000 2.080 102 M HA -0.152 4.327 4.480 -0.001 0.000 0.260 102 M C 2.263 178.532 176.300 -0.052 0.000 1.068 102 M CA 1.205 56.472 55.300 -0.055 0.000 1.109 102 M CB -0.278 32.236 32.600 -0.142 0.000 1.342 102 M HN -0.041 nan 8.290 nan 0.000 0.405 103 V N -0.026 119.887 119.914 -0.002 0.000 2.332 103 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 103 V C 2.097 178.219 176.094 0.048 0.000 1.055 103 V CA 2.008 64.293 62.300 -0.025 0.000 1.038 103 V CB -0.788 31.020 31.823 -0.025 0.000 0.651 103 V HN 0.397 nan 8.190 nan 0.000 0.450 104 F N 0.389 120.323 119.950 -0.025 0.000 2.126 104 F HA -0.281 4.245 4.527 -0.002 0.000 0.299 104 F C 2.619 178.438 175.800 0.032 0.000 1.096 104 F CA 2.467 60.474 58.000 0.012 0.000 1.255 104 F CB -0.047 38.983 39.000 0.050 0.000 0.997 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 Q N 0.295 120.307 119.800 0.354 0.000 2.033 105 Q HA -0.113 4.226 4.340 -0.001 0.000 0.196 105 Q C 2.210 178.289 176.000 0.131 0.000 0.970 105 Q CA 1.848 57.822 55.803 0.285 0.000 0.828 105 Q CB -0.141 28.804 28.738 0.345 0.000 0.895 105 Q HN 0.553 nan 8.270 nan 0.000 0.440 106 I N 0.088 120.675 120.570 0.029 0.000 2.584 106 I HA 0.109 4.279 4.170 -0.001 0.000 0.255 106 I C 0.865 176.946 176.117 -0.060 0.000 1.145 106 I CA 0.676 61.959 61.300 -0.028 0.000 1.462 106 I CB 0.155 38.044 38.000 -0.184 0.000 1.102 106 I HN 0.396 nan 8.210 nan 0.000 0.433 107 G N 1.459 110.206 108.800 -0.088 0.000 2.784 107 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 107 G C 0.311 175.123 174.900 -0.147 0.000 1.156 107 G CA -0.021 45.014 45.100 -0.108 0.000 0.757 107 G HN 0.342 nan 8.290 nan 0.000 0.642 108 E N 0.216 120.338 120.200 -0.130 0.000 2.097 108 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 108 E C 2.345 178.850 176.600 -0.158 0.000 1.000 108 E CA 2.272 58.590 56.400 -0.137 0.000 0.804 108 E CB -0.140 29.495 29.700 -0.109 0.000 0.740 108 E HN 0.598 nan 8.360 nan 0.000 0.454 109 T N -0.247 114.226 114.554 -0.134 0.000 2.708 109 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 109 T C 1.600 176.197 174.700 -0.172 0.000 1.037 109 T CA 1.307 63.334 62.100 -0.123 0.000 1.146 109 T CB -0.639 68.179 68.868 -0.083 0.000 0.865 109 T HN 0.461 nan 8.240 nan 0.000 0.435 110 G N 1.083 109.756 108.800 -0.211 0.000 2.453 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 110 G C 1.714 176.156 174.900 -0.764 0.000 1.201 110 G CA 1.104 46.017 45.100 -0.311 0.000 0.784 110 G HN 0.438 nan 8.290 nan 0.000 0.545 111 V N 1.833 121.275 119.914 -0.786 0.000 2.287 111 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 111 V C 3.347 179.101 176.094 -0.567 0.000 1.053 111 V CA 2.085 63.814 62.300 -0.952 0.000 1.027 111 V CB -1.105 30.412 31.823 -0.510 0.000 0.646 111 V HN 0.484 nan 8.190 nan 0.000 0.447 112 A N 0.563 123.193 122.820 -0.317 0.000 2.024 112 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 112 A C 2.303 179.825 177.584 -0.103 0.000 1.164 112 A CA 1.829 53.771 52.037 -0.158 0.000 0.643 112 A CB -0.963 17.973 19.000 -0.107 0.000 0.806 112 A HN 0.577 nan 8.150 nan 0.000 0.451 113 G N -1.748 106.974 108.800 -0.131 0.000 2.623 113 G HA2 0.118 4.077 3.960 -0.001 0.000 0.214 113 G HA3 0.118 4.077 3.960 -0.001 0.000 0.214 113 G C 0.387 175.411 174.900 0.208 0.000 1.138 113 G CA -0.123 44.991 45.100 0.024 0.000 0.794 113 G HN 0.338 nan 8.290 nan 0.000 0.535 114 F N 3.041 122.979 119.950 -0.020 0.000 2.626 114 F HA 0.154 4.680 4.527 -0.002 0.000 0.374 114 F C 1.974 177.760 175.800 -0.024 0.000 1.184 114 F CA -0.633 57.355 58.000 -0.019 0.000 1.339 114 F CB -1.418 37.562 39.000 -0.034 0.000 1.730 114 F HN -0.048 nan 8.300 nan 0.000 0.650 115 T N -0.341 114.307 114.554 0.155 0.000 2.649 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.268 115 T C 1.999 176.725 174.700 0.045 0.000 1.036 115 T CA 1.910 64.054 62.100 0.075 0.000 1.157 115 T CB -0.033 68.865 68.868 0.049 0.000 0.861 115 T HN 0.360 nan 8.240 nan 0.000 0.445 116 N N 0.898 119.618 118.700 0.033 0.000 2.106 116 N HA -0.014 4.725 4.740 -0.001 0.000 0.188 116 N C 2.287 177.792 175.510 -0.009 0.000 1.029 116 N CA 1.110 54.160 53.050 -0.000 0.000 0.848 116 N CB -0.622 37.855 38.487 -0.017 0.000 1.007 116 N HN 0.284 nan 8.380 nan 0.000 0.423 117 S N 1.624 117.325 115.700 0.002 0.000 2.359 117 S HA -0.015 4.454 4.470 -0.001 0.000 0.224 117 S C 2.183 176.767 174.600 -0.027 0.000 1.035 117 S CA 0.721 58.911 58.200 -0.016 0.000 1.018 117 S CB -0.361 62.846 63.200 0.011 0.000 0.876 117 S HN 0.238 nan 8.310 nan 0.000 0.448 118 L N 0.844 122.079 121.223 0.019 0.000 2.042 118 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 118 L C 2.778 179.636 176.870 -0.019 0.000 1.076 118 L CA 1.437 56.279 54.840 0.003 0.000 0.749 118 L CB -0.471 41.607 42.059 0.031 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.127 120.616 120.500 -0.019 0.000 2.081 119 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 119 R C 2.370 178.627 176.300 -0.071 0.000 1.131 119 R CA 1.493 57.571 56.100 -0.037 0.000 0.960 119 R CB -0.128 30.154 30.300 -0.030 0.000 0.856 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.323 119.876 119.600 -0.078 0.000 2.159 120 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 120 M C 2.199 178.396 176.300 -0.172 0.000 1.063 120 M CA 1.532 56.761 55.300 -0.118 0.000 1.110 120 M CB -0.200 32.345 32.600 -0.092 0.000 1.374 120 M HN 0.181 nan 8.290 nan 0.000 0.411 121 L N -0.357 120.797 121.223 -0.114 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 121 L C 2.647 179.453 176.870 -0.106 0.000 1.073 121 L CA 1.469 56.270 54.840 -0.065 0.000 0.745 121 L CB -0.613 41.428 42.059 -0.031 0.000 0.894 121 L HN 0.324 nan 8.230 nan 0.000 0.432 122 Q N -0.135 119.623 119.800 -0.071 0.000 2.226 122 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 122 Q C 2.044 177.963 176.000 -0.134 0.000 0.975 122 Q CA 1.372 57.140 55.803 -0.058 0.000 0.866 122 Q CB 0.073 28.791 28.738 -0.033 0.000 0.915 122 Q HN 0.463 nan 8.270 nan 0.000 0.440 123 Q N -0.122 119.562 119.800 -0.194 0.000 2.451 123 Q HA 0.014 4.353 4.340 -0.001 0.000 0.206 123 Q C -0.484 175.284 176.000 -0.387 0.000 0.947 123 Q CA 0.358 56.028 55.803 -0.222 0.000 0.937 123 Q CB 0.395 29.022 28.738 -0.185 0.000 1.025 123 Q HN 0.253 nan 8.270 nan 0.000 0.511 124 K N 0.191 120.188 120.400 -0.672 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.269 124 K C -0.690 175.119 176.600 -1.318 0.000 1.098 124 K CA 0.525 55.971 56.287 -1.401 0.000 0.785 124 K CB -1.386 30.593 32.500 -0.869 0.000 1.242 124 K HN 0.215 nan 8.250 nan 0.000 0.491 125 R N 0.389 120.400 120.500 -0.815 0.000 3.070 125 R HA 0.113 4.452 4.340 -0.001 0.000 0.252 125 R C 0.655 176.799 176.300 -0.260 0.000 1.370 125 R CA -0.413 55.424 56.100 -0.438 0.000 1.482 125 R CB -0.114 30.043 30.300 -0.238 0.000 1.220 125 R HN 0.280 nan 8.270 nan 0.000 0.622 126 W N 0.838 122.139 121.300 0.001 0.000 2.317 126 W HA -0.225 4.435 4.660 0.000 0.000 0.318 126 W C 1.247 177.777 176.519 0.017 0.000 1.227 126 W CA 0.622 57.978 57.345 0.018 0.000 1.269 126 W CB -0.115 29.366 29.460 0.036 0.000 1.155 126 W HN 0.368 nan 8.180 nan 0.000 0.484 127 D N 0.139 120.668 120.400 0.214 0.000 2.117 127 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 127 D C 1.835 178.176 176.300 0.068 0.000 0.987 127 D CA 1.556 55.630 54.000 0.124 0.000 0.829 127 D CB -0.614 40.236 40.800 0.084 0.000 0.961 127 D HN 0.286 nan 8.370 nan 0.000 0.460 128 E N 0.459 120.678 120.200 0.032 0.000 2.051 128 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 128 E C 2.115 178.715 176.600 -0.000 0.000 0.991 128 E CA 1.023 57.421 56.400 -0.004 0.000 0.799 128 E CB -0.100 29.578 29.700 -0.037 0.000 0.748 128 E HN 0.216 nan 8.360 nan 0.000 0.449 129 A N 1.571 124.401 122.820 0.017 0.000 1.908 129 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 129 A C 2.415 180.022 177.584 0.039 0.000 1.181 129 A CA 1.817 53.861 52.037 0.012 0.000 0.627 129 A CB -0.714 18.306 19.000 0.034 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.706 122.171 122.820 0.095 0.000 1.908 130 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 130 A C 2.243 179.843 177.584 0.027 0.000 1.181 130 A CA 1.859 53.960 52.037 0.107 0.000 0.627 130 A CB -0.920 18.160 19.000 0.133 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.445 131 V N 0.983 120.894 119.914 -0.005 0.000 2.358 131 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 131 V C 2.483 178.530 176.094 -0.078 0.000 1.047 131 V CA 2.063 64.329 62.300 -0.057 0.000 1.035 131 V CB -0.872 30.926 31.823 -0.042 0.000 0.658 131 V HN 0.736 nan 8.190 nan 0.000 0.452 132 N N 0.175 118.845 118.700 -0.050 0.000 2.166 132 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 132 N C 1.886 177.353 175.510 -0.072 0.000 1.019 132 N CA 1.317 54.329 53.050 -0.064 0.000 0.856 132 N CB -0.055 38.399 38.487 -0.054 0.000 0.993 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.750 121.964 121.223 -0.015 0.000 2.131 133 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 133 L C 2.387 179.312 176.870 0.091 0.000 1.092 133 L CA 1.036 55.927 54.840 0.085 0.000 0.759 133 L CB -0.303 41.912 42.059 0.260 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.588 122.158 122.820 -0.124 0.000 2.167 134 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 134 A C 1.305 178.695 177.584 -0.322 0.000 1.151 134 A CA 0.597 52.334 52.037 -0.500 0.000 0.735 134 A CB -0.226 18.184 19.000 -0.984 0.000 0.802 134 A HN 0.248 nan 8.150 nan 0.000 0.467 135 K N 1.766 122.068 120.400 -0.164 0.000 2.751 135 K HA 0.233 4.553 4.320 -0.001 0.000 0.252 135 K C -0.571 175.992 176.600 -0.062 0.000 1.277 135 K CA 0.184 56.408 56.287 -0.104 0.000 1.226 135 K CB -0.117 32.323 32.500 -0.100 0.000 1.658 135 K HN 0.511 nan 8.250 nan 0.000 0.303 136 S N -1.380 114.338 115.700 0.030 0.000 2.596 136 S HA 0.286 4.756 4.470 -0.001 0.000 0.270 136 S C 0.547 175.250 174.600 0.173 0.000 1.155 136 S CA -1.180 57.061 58.200 0.069 0.000 0.827 136 S CB 1.932 65.193 63.200 0.102 0.000 1.130 136 S HN 0.448 nan 8.310 nan 0.000 0.467 137 R N -0.237 120.367 120.500 0.174 0.000 2.096 137 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 137 R C 1.852 178.300 176.300 0.247 0.000 1.127 137 R CA 1.948 58.157 56.100 0.180 0.000 0.968 137 R CB -0.493 29.911 30.300 0.173 0.000 0.861 137 R HN 0.787 nan 8.270 nan 0.000 0.440 138 W N 0.776 122.166 121.300 0.150 0.000 2.315 138 W HA -0.328 4.332 4.660 0.000 0.000 0.323 138 W C 1.896 178.507 176.519 0.155 0.000 1.233 138 W CA 2.048 59.500 57.345 0.178 0.000 1.267 138 W CB -1.087 28.533 29.460 0.267 0.000 1.160 138 W HN 0.196 nan 8.180 nan 0.000 0.474 139 Y N 1.836 122.040 120.300 -0.160 0.000 2.145 139 Y HA -0.286 4.263 4.550 -0.001 0.000 0.286 139 Y C 2.511 178.283 175.900 -0.214 0.000 1.145 139 Y CA 2.720 60.575 58.100 -0.409 0.000 1.148 139 Y CB -1.043 37.283 38.460 -0.224 0.000 0.981 139 Y HN 0.006 nan 8.280 nan 0.000 0.507 140 N N -0.189 118.525 118.700 0.024 0.000 2.104 140 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 140 N C 1.602 177.047 175.510 -0.109 0.000 1.024 140 N CA 1.632 54.667 53.050 -0.025 0.000 0.853 140 N CB -0.202 38.321 38.487 0.061 0.000 1.008 140 N HN 0.514 nan 8.380 nan 0.000 0.424 141 Q N -0.183 119.578 119.800 -0.064 0.000 2.187 141 Q HA -0.007 4.333 4.340 -0.001 0.000 0.199 141 Q C 0.725 176.659 176.000 -0.109 0.000 0.957 141 Q CA 0.962 56.734 55.803 -0.053 0.000 0.857 141 Q CB -0.093 28.659 28.738 0.024 0.000 0.929 141 Q HN 0.448 nan 8.270 nan 0.000 0.453 142 T N -2.181 112.252 114.554 -0.202 0.000 3.418 142 T HA 0.279 4.628 4.350 -0.001 0.000 0.315 142 T C -2.349 172.085 174.700 -0.443 0.000 1.447 142 T CA -1.472 60.491 62.100 -0.228 0.000 1.641 142 T CB 1.444 70.253 68.868 -0.098 0.000 0.904 142 T HN -0.112 nan 8.240 nan 0.000 0.640 143 P HA -0.097 nan 4.420 nan 0.000 0.217 143 P C 1.119 178.108 177.300 -0.518 0.000 1.150 143 P CA 1.060 63.669 63.100 -0.819 0.000 0.832 143 P CB 0.133 31.407 31.700 -0.710 0.000 0.787 144 N N -0.328 118.190 118.700 -0.303 0.000 2.106 144 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 144 N C 2.196 177.604 175.510 -0.171 0.000 1.029 144 N CA 0.512 53.443 53.050 -0.198 0.000 0.848 144 N CB -0.311 38.094 38.487 -0.137 0.000 1.007 144 N HN 0.056 nan 8.380 nan 0.000 0.423 145 R N 1.200 121.610 120.500 -0.150 0.000 2.073 145 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 145 R C 2.177 178.437 176.300 -0.067 0.000 1.134 145 R CA 1.340 57.408 56.100 -0.054 0.000 0.952 145 R CB -0.233 30.087 30.300 0.034 0.000 0.850 145 R HN 0.172 nan 8.270 nan 0.000 0.433 146 A N 1.404 124.028 122.820 -0.327 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 2.024 179.511 177.584 -0.162 0.000 1.181 146 A CA 1.677 53.349 52.037 -0.608 0.000 0.627 146 A CB -0.363 17.853 19.000 -1.306 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.763 119.575 120.400 -0.104 0.000 2.097 147 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 147 K C 2.334 178.957 176.600 0.038 0.000 1.049 147 K CA 1.407 57.719 56.287 0.042 0.000 0.933 147 K CB -0.181 32.319 32.500 -0.001 0.000 0.717 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.395 120.881 120.500 -0.023 0.000 2.075 148 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 148 R C 2.323 178.719 176.300 0.160 0.000 1.126 148 R CA 1.200 57.262 56.100 -0.063 0.000 0.963 148 R CB -0.395 29.696 30.300 -0.347 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.476 121.553 119.914 0.272 0.000 2.295 149 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 149 V C 2.286 178.567 176.094 0.311 0.000 1.049 149 V CA 1.713 64.221 62.300 0.348 0.000 1.024 149 V CB -0.393 31.777 31.823 0.578 0.000 0.648 149 V HN 0.283 nan 8.190 nan 0.000 0.447 150 I N -0.028 120.782 120.570 0.399 0.000 2.208 150 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 150 I C 2.542 178.819 176.117 0.266 0.000 1.097 150 I CA 1.937 63.488 61.300 0.418 0.000 1.363 150 I CB -0.609 37.579 38.000 0.313 0.000 1.051 150 I HN 0.314 nan 8.210 nan 0.000 0.413 151 T N -0.023 114.625 114.554 0.157 0.000 2.788 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 151 T C 1.863 176.582 174.700 0.031 0.000 1.044 151 T CA 1.902 64.054 62.100 0.087 0.000 1.139 151 T CB -0.272 68.629 68.868 0.054 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.401 115.961 114.554 0.010 0.000 2.746 152 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 152 T C 1.583 176.129 174.700 -0.257 0.000 1.039 152 T CA 1.091 63.088 62.100 -0.172 0.000 1.142 152 T CB -0.514 68.229 68.868 -0.208 0.000 0.866 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 0.892 120.797 119.950 -0.076 0.000 2.146 153 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 153 F C 2.783 178.464 175.800 -0.198 0.000 1.096 153 F CA 0.763 58.690 58.000 -0.122 0.000 1.275 153 F CB -0.093 38.954 39.000 0.078 0.000 1.008 153 F HN -0.051 nan 8.300 nan 0.000 0.480 154 R N 0.265 120.858 120.500 0.155 0.000 2.073 154 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 154 R C 2.215 178.460 176.300 -0.093 0.000 1.134 154 R CA 2.135 58.300 56.100 0.107 0.000 0.952 154 R CB -0.467 29.904 30.300 0.118 0.000 0.850 154 R HN 0.353 nan 8.270 nan 0.000 0.433 155 T N -4.279 110.186 114.554 -0.148 0.000 3.044 155 T HA 0.184 4.534 4.350 -0.001 0.000 0.255 155 T C 1.337 175.846 174.700 -0.319 0.000 1.073 155 T CA 0.599 62.587 62.100 -0.187 0.000 1.125 155 T CB 0.486 69.294 68.868 -0.098 0.000 0.908 155 T HN 0.430 nan 8.240 nan 0.000 0.480 156 G N 1.662 110.207 108.800 -0.424 0.000 2.153 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.252 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.252 156 G C 0.241 174.897 174.900 -0.406 0.000 0.994 156 G CA 0.813 45.630 45.100 -0.472 0.000 0.698 156 G HN 1.291 nan 8.290 nan 0.000 0.521 157 T N -4.458 109.884 114.554 -0.353 0.000 2.907 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.290 157 T C 0.274 174.799 174.700 -0.293 0.000 1.066 157 T CA -0.594 61.337 62.100 -0.282 0.000 1.012 157 T CB 1.450 70.262 68.868 -0.093 0.000 1.184 157 T HN 0.319 nan 8.240 nan 0.000 0.522 158 W N 0.468 121.773 121.300 0.007 0.000 3.305 158 W HA 0.250 4.910 4.660 -0.000 0.000 0.392 158 W C 0.776 177.362 176.519 0.111 0.000 1.121 158 W CA -0.638 56.748 57.345 0.069 0.000 1.909 158 W CB 0.158 29.639 29.460 0.036 0.000 1.065 158 W HN 0.749 nan 8.180 nan 0.000 0.714 159 D N 0.771 121.306 120.400 0.225 0.000 2.190 159 D HA -0.225 4.415 4.640 -0.001 0.000 0.200 159 D C 2.193 178.573 176.300 0.132 0.000 0.992 159 D CA 1.648 55.738 54.000 0.150 0.000 0.854 159 D CB -0.452 40.391 40.800 0.072 0.000 0.936 159 D HN 0.232 nan 8.370 nan 0.000 0.462 160 A N -0.519 122.385 122.820 0.140 0.000 2.121 160 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 160 A C 1.225 178.694 177.584 -0.191 0.000 1.154 160 A CA 0.778 52.792 52.037 -0.039 0.000 0.679 160 A CB -0.486 18.442 19.000 -0.119 0.000 0.795 160 A HN 0.274 nan 8.150 nan 0.000 0.458 161 Y N -0.879 119.502 120.300 0.134 0.000 2.507 161 Y HA 0.156 4.705 4.550 -0.001 0.000 0.254 161 Y C 1.891 177.821 175.900 0.051 0.000 1.171 161 Y CA -0.431 57.726 58.100 0.095 0.000 1.238 161 Y CB 0.420 38.955 38.460 0.124 0.000 1.148 161 Y HN 0.045 nan 8.280 nan 0.000 0.525 162 K N 0.912 121.409 120.400 0.161 0.000 2.000 162 K HA -0.199 4.120 4.320 -0.001 0.000 0.218 162 K C 0.350 176.982 176.600 0.054 0.000 1.053 162 K CA 1.645 57.992 56.287 0.100 0.000 0.946 162 K CB -0.491 32.069 32.500 0.101 0.000 0.723 162 K HN 0.313 nan 8.250 nan 0.000 0.446 163 N N 0.401 119.118 118.700 0.029 0.000 2.451 163 N HA 0.186 4.926 4.740 -0.001 0.000 0.264 163 N C -0.353 175.161 175.510 0.007 0.000 1.167 163 N CA 0.014 53.072 53.050 0.014 0.000 0.898 163 N CB 0.192 38.684 38.487 0.008 0.000 1.176 163 N HN 0.061 nan 8.380 nan 0.000 0.507 164 L N 0.000 121.235 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.079 42.059 0.033 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502