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 1dup_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 M N 1.202 120.757 119.600 -0.075 0.000 2.283 2 M HA 0.646 5.126 4.480 0.000 0.000 0.314 2 M C -0.291 175.962 176.300 -0.078 0.000 1.153 2 M CA 0.399 55.650 55.300 -0.083 0.000 1.084 2 M CB 1.127 33.687 32.600 -0.066 0.000 1.468 2 M HN 0.089 nan 8.290 nan 0.000 0.474 3 K N 1.321 121.659 120.400 -0.104 0.000 2.550 3 K HA 0.327 4.648 4.320 0.000 0.000 0.252 3 K C -1.559 174.962 176.600 -0.132 0.000 0.943 3 K CA -0.801 55.419 56.287 -0.111 0.000 0.806 3 K CB 2.072 34.495 32.500 -0.129 0.000 1.289 3 K HN 0.394 nan 8.250 nan 0.000 0.435 4 K N 2.707 123.047 120.400 -0.099 0.000 2.322 4 K HA 0.387 4.707 4.320 0.000 0.000 0.283 4 K C -0.229 176.302 176.600 -0.115 0.000 1.042 4 K CA -0.135 56.099 56.287 -0.088 0.000 0.958 4 K CB 0.448 32.914 32.500 -0.056 0.000 0.984 4 K HN 0.372 nan 8.250 nan 0.000 0.473 5 I N 3.142 123.640 120.570 -0.120 0.000 2.498 5 I HA 0.203 4.373 4.170 0.000 0.000 0.290 5 I C -0.612 175.480 176.117 -0.043 0.000 1.032 5 I CA -0.996 60.233 61.300 -0.117 0.000 1.073 5 I CB 1.809 39.695 38.000 -0.190 0.000 1.251 5 I HN 0.532 nan 8.210 nan 0.000 0.426 6 D N 4.524 124.916 120.400 -0.014 0.000 2.389 6 D HA 0.298 4.939 4.640 0.000 0.000 0.247 6 D C -0.235 176.100 176.300 0.059 0.000 1.128 6 D CA 0.270 54.287 54.000 0.029 0.000 0.884 6 D CB 2.133 42.973 40.800 0.066 0.000 1.194 6 D HN 0.211 nan 8.370 nan 0.000 0.441 7 V N 2.146 122.090 119.914 0.050 0.000 2.789 7 V HA 0.475 4.595 4.120 0.000 0.000 0.311 7 V C -1.113 175.007 176.094 0.043 0.000 1.073 7 V CA -0.761 61.574 62.300 0.059 0.000 0.921 7 V CB 2.079 33.937 31.823 0.059 0.000 1.009 7 V HN 0.522 nan 8.190 nan 0.000 0.426 8 K N 6.200 126.624 120.400 0.041 0.000 2.378 8 K HA 0.624 4.944 4.320 0.000 0.000 0.252 8 K C -1.458 175.158 176.600 0.025 0.000 0.931 8 K CA -0.770 55.531 56.287 0.024 0.000 0.794 8 K CB 1.927 34.434 32.500 0.012 0.000 1.181 8 K HN 0.731 nan 8.250 nan 0.000 0.425 9 I N 6.186 126.766 120.570 0.016 0.000 2.325 9 I HA 0.104 4.275 4.170 0.000 0.000 0.291 9 I C 0.720 176.843 176.117 0.010 0.000 1.019 9 I CA -0.410 60.899 61.300 0.015 0.000 1.302 9 I CB 1.092 39.092 38.000 -0.001 0.000 1.401 9 I HN 0.640 nan 8.210 nan 0.000 0.485 10 L N 4.158 125.393 121.223 0.020 0.000 2.556 10 L HA 0.275 4.616 4.340 0.000 0.000 0.226 10 L C 0.467 177.348 176.870 0.018 0.000 1.089 10 L CA 0.390 55.240 54.840 0.018 0.000 0.864 10 L CB 0.048 42.122 42.059 0.024 0.000 1.067 10 L HN 0.588 nan 8.230 nan 0.000 0.477 11 D N 0.362 120.774 120.400 0.020 0.000 2.629 11 D HA 0.215 4.855 4.640 0.000 0.000 0.250 11 D C -2.014 174.270 176.300 -0.027 0.000 1.126 11 D CA -1.742 52.266 54.000 0.014 0.000 0.852 11 D CB 2.810 43.643 40.800 0.054 0.000 1.335 11 D HN -0.224 nan 8.370 nan 0.000 0.518 12 P HA -0.034 nan 4.420 nan 0.000 0.225 12 P C 1.057 178.292 177.300 -0.108 0.000 1.148 12 P CA 0.575 63.640 63.100 -0.059 0.000 0.779 12 P CB 0.406 32.083 31.700 -0.038 0.000 0.780 13 R N -0.495 119.924 120.500 -0.135 0.000 2.193 13 R HA 0.067 4.408 4.340 0.000 0.000 0.213 13 R C 0.469 176.438 176.300 -0.551 0.000 1.055 13 R CA 0.173 56.120 56.100 -0.254 0.000 0.995 13 R CB -0.321 29.877 30.300 -0.171 0.000 0.893 13 R HN 0.076 nan 8.270 nan 0.000 0.459 14 V N 0.999 120.637 119.914 -0.461 0.000 2.529 14 V HA 0.122 4.242 4.120 0.000 0.000 0.292 14 V C 1.356 177.249 176.094 -0.335 0.000 1.028 14 V CA 1.203 63.178 62.300 -0.541 0.000 1.074 14 V CB 0.777 32.507 31.823 -0.154 0.000 0.958 14 V HN 0.730 nan 8.190 nan 0.000 0.481 15 G N 4.126 112.725 108.800 -0.335 0.000 2.225 15 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 15 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 15 G C 0.822 175.625 174.900 -0.161 0.000 0.988 15 G CA 0.770 45.770 45.100 -0.166 0.000 0.625 15 G HN 0.796 nan 8.290 nan 0.000 0.527 16 K N 0.147 120.410 120.400 -0.228 0.000 2.290 16 K HA 0.399 4.719 4.320 0.000 0.000 0.225 16 K C 1.998 178.503 176.600 -0.158 0.000 1.060 16 K CA 1.172 57.364 56.287 -0.158 0.000 0.903 16 K CB -0.213 32.204 32.500 -0.138 0.000 1.158 16 K HN 0.190 nan 8.250 nan 0.000 0.460 17 E N -0.753 119.306 120.200 -0.235 0.000 2.285 17 E HA 0.069 4.419 4.350 0.000 0.000 0.194 17 E C -0.576 176.032 176.600 0.014 0.000 0.997 17 E CA 0.595 56.931 56.400 -0.108 0.000 0.845 17 E CB 0.103 29.780 29.700 -0.038 0.000 0.782 17 E HN 0.303 nan 8.360 nan 0.000 0.491 18 F N -1.958 117.994 119.950 0.004 0.000 2.650 18 F HA 0.511 5.038 4.527 -0.000 0.000 0.310 18 F C -3.123 172.680 175.800 0.004 0.000 1.112 18 F CA -3.454 54.549 58.000 0.004 0.000 0.986 18 F CB 0.669 39.672 39.000 0.005 0.000 1.285 18 F HN -0.300 nan 8.300 nan 0.000 0.440 19 P HA 0.324 nan 4.420 nan 0.000 0.276 19 P C -0.523 176.873 177.300 0.160 0.000 1.261 19 P CA -0.357 62.809 63.100 0.110 0.000 0.800 19 P CB 1.385 33.136 31.700 0.084 0.000 1.066 20 L N 1.467 122.735 121.223 0.076 0.000 2.453 20 L HA 0.265 4.605 4.340 0.000 0.000 0.261 20 L C -1.656 175.251 176.870 0.062 0.000 1.179 20 L CA -1.732 53.154 54.840 0.076 0.000 0.813 20 L CB -0.403 41.678 42.059 0.037 0.000 1.110 20 L HN 0.313 nan 8.230 nan 0.000 0.466 21 P HA 0.098 nan 4.420 nan 0.000 0.268 21 P C -0.709 176.555 177.300 -0.059 0.000 1.205 21 P CA -0.107 62.986 63.100 -0.013 0.000 0.771 21 P CB 0.968 32.650 31.700 -0.030 0.000 0.858 22 T N 1.814 116.309 114.554 -0.097 0.000 2.916 22 T HA 0.408 4.758 4.350 0.000 0.000 0.305 22 T C -1.252 173.346 174.700 -0.169 0.000 1.119 22 T CA -0.510 61.529 62.100 -0.103 0.000 1.008 22 T CB 0.367 69.234 68.868 -0.002 0.000 1.129 22 T HN 0.049 nan 8.240 nan 0.000 0.480 23 Y N 2.661 122.992 120.300 0.051 0.000 2.496 23 Y HA 0.388 4.938 4.550 0.001 0.000 0.334 23 Y C 1.571 177.493 175.900 0.037 0.000 1.080 23 Y CA 0.217 58.345 58.100 0.047 0.000 1.355 23 Y CB 0.622 39.108 38.460 0.044 0.000 1.193 23 Y HN 0.859 nan 8.280 nan 0.000 0.523 24 A N 2.712 125.622 122.820 0.149 0.000 1.908 24 A HA -0.106 4.214 4.320 0.000 0.000 0.218 24 A C 1.230 178.875 177.584 0.102 0.000 1.181 24 A CA 2.080 54.176 52.037 0.099 0.000 0.627 24 A CB -0.674 18.370 19.000 0.074 0.000 0.818 24 A HN 0.715 nan 8.150 nan 0.000 0.445 25 T N -4.979 109.645 114.554 0.117 0.000 2.864 25 T HA 0.468 4.818 4.350 0.000 0.000 0.289 25 T C 0.652 175.394 174.700 0.070 0.000 1.082 25 T CA 0.216 62.363 62.100 0.078 0.000 1.009 25 T CB 1.411 70.312 68.868 0.054 0.000 1.234 25 T HN 0.441 nan 8.240 nan 0.000 0.526 26 S N -0.854 114.865 115.700 0.031 0.000 2.561 26 S HA 0.198 4.668 4.470 0.000 0.000 0.225 26 S C 1.709 176.289 174.600 -0.035 0.000 0.977 26 S CA 0.367 58.563 58.200 -0.008 0.000 0.926 26 S CB -0.481 62.712 63.200 -0.011 0.000 0.769 26 S HN 1.143 nan 8.310 nan 0.000 0.533 27 G N 0.623 109.418 108.800 -0.008 0.000 3.233 27 G HA2 0.321 4.281 3.960 0.000 0.000 0.234 27 G HA3 0.321 4.281 3.960 0.000 0.000 0.234 27 G C 0.002 174.902 174.900 0.001 0.000 1.137 27 G CA -0.446 44.645 45.100 -0.015 0.000 0.763 27 G HN 0.415 nan 8.290 nan 0.000 0.549 28 S N 0.224 115.942 115.700 0.030 0.000 2.549 28 S HA 0.447 4.917 4.470 0.000 0.000 0.279 28 S C 1.383 176.035 174.600 0.085 0.000 1.321 28 S CA 0.129 58.389 58.200 0.100 0.000 1.054 28 S CB 1.690 65.025 63.200 0.225 0.000 0.899 28 S HN 0.392 nan 8.310 nan 0.000 0.497 29 A N 3.051 125.942 122.820 0.118 0.000 2.044 29 A HA 0.473 4.793 4.320 0.000 0.000 0.213 29 A C 1.061 178.810 177.584 0.275 0.000 1.169 29 A CA 0.586 52.697 52.037 0.124 0.000 0.724 29 A CB -0.230 18.817 19.000 0.078 0.000 0.840 29 A HN 0.789 nan 8.150 nan 0.000 0.463 30 G N -1.232 107.734 108.800 0.276 0.000 2.600 30 G HA2 0.565 4.525 3.960 0.000 0.000 0.303 30 G HA3 0.565 4.525 3.960 0.000 0.000 0.303 30 G C -1.105 173.864 174.900 0.114 0.000 1.253 30 G CA -0.666 44.570 45.100 0.226 0.000 0.974 30 G HN 0.162 nan 8.290 nan 0.000 0.483 31 L N 1.051 122.237 121.223 -0.060 0.000 2.307 31 L HA 0.350 4.690 4.340 0.000 0.000 0.284 31 L C -0.662 176.151 176.870 -0.096 0.000 1.023 31 L CA -0.992 53.714 54.840 -0.224 0.000 0.810 31 L CB 1.855 43.755 42.059 -0.266 0.000 1.231 31 L HN 0.370 nan 8.230 nan 0.000 0.423 32 D N 3.852 124.207 120.400 -0.074 0.000 2.302 32 D HA 0.404 5.044 4.640 0.000 0.000 0.248 32 D C -0.298 175.976 176.300 -0.043 0.000 1.094 32 D CA 0.007 53.980 54.000 -0.044 0.000 0.897 32 D CB 1.901 42.683 40.800 -0.030 0.000 1.200 32 D HN 0.222 nan 8.370 nan 0.000 0.429 33 L N 2.275 123.474 121.223 -0.041 0.000 2.325 33 L HA 0.483 4.823 4.340 0.000 0.000 0.278 33 L C 0.680 177.507 176.870 -0.071 0.000 1.023 33 L CA -0.729 54.088 54.840 -0.037 0.000 0.811 33 L CB 1.517 43.560 42.059 -0.027 0.000 1.249 33 L HN 0.080 nan 8.230 nan 0.000 0.431 34 R N 1.276 121.704 120.500 -0.119 0.000 2.732 34 R HA 0.669 5.009 4.340 0.000 0.000 0.278 34 R C -0.518 175.602 176.300 -0.299 0.000 0.976 34 R CA -0.875 55.075 56.100 -0.250 0.000 0.963 34 R CB 1.842 31.868 30.300 -0.458 0.000 1.150 34 R HN 0.701 nan 8.270 nan 0.000 0.478 35 A N 1.214 123.865 122.820 -0.282 0.000 2.444 35 A HA 0.088 4.408 4.320 0.000 0.000 0.273 35 A C -0.055 177.360 177.584 -0.282 0.000 1.136 35 A CA -0.226 51.690 52.037 -0.202 0.000 0.799 35 A CB 0.034 18.964 19.000 -0.117 0.000 1.081 35 A HN 0.798 nan 8.150 nan 0.000 0.509 36 C N 6.175 125.403 119.300 -0.119 0.000 2.116 36 C HA 0.623 5.084 4.460 0.000 0.000 0.367 36 C C -0.195 174.837 174.990 0.070 0.000 1.039 36 C CA -0.460 58.596 59.018 0.062 0.000 1.465 36 C CB -2.609 25.260 27.740 0.216 0.000 1.783 36 C HN 0.703 nan 8.230 nan 0.000 0.470 37 L N 5.286 126.539 121.223 0.050 0.000 2.341 37 L HA 0.510 4.850 4.340 0.000 0.000 0.267 37 L C 0.836 177.741 176.870 0.059 0.000 1.009 37 L CA -0.577 54.288 54.840 0.041 0.000 0.819 37 L CB 1.650 43.715 42.059 0.009 0.000 1.323 37 L HN 0.468 nan 8.230 nan 0.000 0.425 38 N N -0.087 118.640 118.700 0.045 0.000 2.290 38 N HA 0.036 4.777 4.740 0.000 0.000 0.179 38 N C -0.471 175.056 175.510 0.028 0.000 1.016 38 N CA 0.813 53.888 53.050 0.041 0.000 0.871 38 N CB 0.434 38.940 38.487 0.033 0.000 0.987 38 N HN 0.579 nan 8.380 nan 0.000 0.431 39 D N -0.429 119.983 120.400 0.019 0.000 2.601 39 D HA 0.408 5.049 4.640 0.000 0.000 0.230 39 D C -0.584 175.717 176.300 0.000 0.000 1.106 39 D CA -0.525 53.480 54.000 0.008 0.000 0.873 39 D CB 2.538 43.342 40.800 0.006 0.000 1.515 39 D HN 0.001 nan 8.370 nan 0.000 0.468 40 A N 0.730 123.543 122.820 -0.011 0.000 2.425 40 A HA 0.402 4.723 4.320 0.000 0.000 0.242 40 A C -0.105 177.469 177.584 -0.016 0.000 1.077 40 A CA -0.139 51.884 52.037 -0.024 0.000 0.781 40 A CB 0.434 19.406 19.000 -0.046 0.000 1.020 40 A HN 0.302 nan 8.150 nan 0.000 0.494 41 V N 2.261 122.169 119.914 -0.010 0.000 2.409 41 V HA 0.319 4.439 4.120 0.000 0.000 0.291 41 V C 0.084 176.182 176.094 0.007 0.000 1.020 41 V CA -0.510 61.794 62.300 0.006 0.000 0.848 41 V CB 1.351 33.189 31.823 0.025 0.000 0.990 41 V HN 1.004 nan 8.190 nan 0.000 0.430 42 E N 4.949 125.151 120.200 0.003 0.000 2.167 42 E HA 0.486 4.836 4.350 0.000 0.000 0.284 42 E C -1.238 175.387 176.600 0.042 0.000 1.016 42 E CA -0.511 55.892 56.400 0.005 0.000 0.817 42 E CB 1.006 30.699 29.700 -0.012 0.000 1.080 42 E HN 0.625 nan 8.360 nan 0.000 0.397 43 L N 4.308 125.578 121.223 0.079 0.000 2.265 43 L HA 0.491 4.831 4.340 0.000 0.000 0.289 43 L C 0.273 177.192 176.870 0.081 0.000 1.033 43 L CA -0.712 54.183 54.840 0.091 0.000 0.814 43 L CB 1.354 43.484 42.059 0.118 0.000 1.203 43 L HN 0.631 nan 8.230 nan 0.000 0.423 44 A N 5.986 128.844 122.820 0.063 0.000 2.313 44 A HA 0.587 4.908 4.320 0.000 0.000 0.261 44 A C -2.348 175.269 177.584 0.055 0.000 1.090 44 A CA -1.361 50.708 52.037 0.053 0.000 0.807 44 A CB -0.235 18.791 19.000 0.044 0.000 1.055 44 A HN 0.444 nan 8.150 nan 0.000 0.492 45 P HA 0.216 nan 4.420 nan 0.000 0.261 45 P C 0.942 178.282 177.300 0.067 0.000 1.183 45 P CA 1.946 65.059 63.100 0.021 0.000 0.761 45 P CB 0.448 32.154 31.700 0.009 0.000 0.785 46 G N 2.175 111.039 108.800 0.107 0.000 2.241 46 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 46 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 46 G C 0.095 175.180 174.900 0.308 0.000 0.998 46 G CA -0.193 45.068 45.100 0.269 0.000 0.621 46 G HN 0.491 nan 8.290 nan 0.000 0.519 47 D N 1.391 121.917 120.400 0.210 0.000 2.357 47 D HA 0.568 5.208 4.640 0.000 0.000 0.242 47 D C 0.967 177.424 176.300 0.262 0.000 1.153 47 D CA 1.216 55.325 54.000 0.180 0.000 0.918 47 D CB 1.251 42.121 40.800 0.117 0.000 1.181 47 D HN 0.573 nan 8.370 nan 0.000 0.435 48 T N -2.562 112.094 114.554 0.171 0.000 2.906 48 T HA 0.718 5.069 4.350 0.000 0.000 0.295 48 T C -0.355 174.402 174.700 0.094 0.000 1.061 48 T CA -0.819 61.377 62.100 0.160 0.000 1.000 48 T CB 2.052 70.973 68.868 0.088 0.000 1.103 48 T HN 0.210 nan 8.240 nan 0.000 0.486 49 T N 0.885 115.488 114.554 0.082 0.000 2.889 49 T HA 0.575 4.926 4.350 0.000 0.000 0.315 49 T C -2.066 172.662 174.700 0.046 0.000 1.291 49 T CA -0.663 61.471 62.100 0.056 0.000 1.028 49 T CB 1.591 70.493 68.868 0.058 0.000 1.235 49 T HN 0.716 nan 8.240 nan 0.000 0.491 50 L N 4.618 125.862 121.223 0.034 0.000 2.287 50 L HA 0.746 5.086 4.340 0.000 0.000 0.287 50 L C -0.931 175.957 176.870 0.029 0.000 1.022 50 L CA -0.334 54.523 54.840 0.029 0.000 0.814 50 L CB 1.215 43.288 42.059 0.023 0.000 1.217 50 L HN 0.486 nan 8.230 nan 0.000 0.420 51 V N 7.555 127.485 119.914 0.027 0.000 2.398 51 V HA 0.520 4.640 4.120 0.000 0.000 0.286 51 V C -2.076 174.033 176.094 0.026 0.000 1.026 51 V CA -1.556 60.758 62.300 0.023 0.000 0.868 51 V CB 1.469 33.300 31.823 0.014 0.000 0.982 51 V HN 0.682 nan 8.190 nan 0.000 0.443 52 P HA 0.258 nan 4.420 nan 0.000 0.277 52 P C 0.624 177.951 177.300 0.044 0.000 1.240 52 P CA -0.197 62.930 63.100 0.046 0.000 0.798 52 P CB 0.872 32.606 31.700 0.055 0.000 0.979 53 T N -3.122 111.470 114.554 0.062 0.000 3.022 53 T HA 0.270 4.620 4.350 0.000 0.000 0.250 53 T C 1.330 176.114 174.700 0.140 0.000 1.060 53 T CA 0.606 62.751 62.100 0.074 0.000 1.013 53 T CB -0.843 68.066 68.868 0.069 0.000 0.982 53 T HN 0.632 nan 8.240 nan 0.000 0.508 54 G N 1.324 110.197 108.800 0.123 0.000 2.155 54 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 54 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 54 G C -0.150 174.809 174.900 0.098 0.000 0.983 54 G CA 0.506 45.679 45.100 0.122 0.000 0.676 54 G HN 0.643 nan 8.290 nan 0.000 0.528 55 L N -0.476 120.805 121.223 0.095 0.000 2.354 55 L HA 0.870 5.210 4.340 0.000 0.000 0.264 55 L C 0.148 177.064 176.870 0.078 0.000 1.008 55 L CA -0.660 54.231 54.840 0.085 0.000 0.819 55 L CB 2.318 44.438 42.059 0.101 0.000 1.339 55 L HN 0.398 nan 8.230 nan 0.000 0.420 56 A N 2.724 125.582 122.820 0.064 0.000 2.486 56 A HA 0.852 5.172 4.320 0.000 0.000 0.300 56 A C -1.006 176.623 177.584 0.076 0.000 1.048 56 A CA -0.486 51.581 52.037 0.049 0.000 0.696 56 A CB 1.671 20.662 19.000 -0.015 0.000 1.278 56 A HN 0.681 nan 8.150 nan 0.000 0.405 57 I N -1.031 119.607 120.570 0.113 0.000 2.957 57 I HA 0.648 4.818 4.170 0.000 0.000 0.310 57 I C -0.376 175.858 176.117 0.195 0.000 1.063 57 I CA -0.691 60.703 61.300 0.157 0.000 1.033 57 I CB 2.298 40.429 38.000 0.219 0.000 1.230 57 I HN 0.806 nan 8.210 nan 0.000 0.447 58 H N 4.297 123.403 119.070 0.059 0.000 3.036 58 H HA 0.453 5.009 4.556 0.000 0.000 0.295 58 H C -0.053 175.311 175.328 0.060 0.000 1.124 58 H CA -0.545 55.529 56.048 0.044 0.000 1.507 58 H CB 1.552 31.319 29.762 0.008 0.000 1.591 58 H HN 0.789 nan 8.280 nan 0.000 0.510 59 I N 3.615 124.170 120.570 -0.024 0.000 2.179 59 I HA -0.288 3.882 4.170 0.000 0.000 0.242 59 I C 2.139 178.096 176.117 -0.266 0.000 1.088 59 I CA 1.705 62.966 61.300 -0.065 0.000 1.357 59 I CB -0.246 37.817 38.000 0.105 0.000 1.051 59 I HN 0.836 nan 8.210 nan 0.000 0.409 60 A N -0.312 122.241 122.820 -0.444 0.000 3.292 60 A HA -0.339 3.982 4.320 0.000 0.000 0.241 60 A C 0.997 178.501 177.584 -0.134 0.000 0.569 60 A CA 1.629 53.418 52.037 -0.414 0.000 1.149 60 A CB -1.916 16.724 19.000 -0.600 0.000 1.321 60 A HN 0.511 nan 8.150 nan 0.000 0.679 61 D N 0.694 121.042 120.400 -0.088 0.000 2.325 61 D HA 0.435 5.075 4.640 0.000 0.000 0.251 61 D C -0.973 175.324 176.300 -0.004 0.000 1.196 61 D CA -1.349 52.629 54.000 -0.036 0.000 0.866 61 D CB 1.079 41.856 40.800 -0.039 0.000 1.101 61 D HN 0.309 nan 8.370 nan 0.000 0.476 62 P HA -0.028 nan 4.420 nan 0.000 0.234 62 P C 0.694 178.003 177.300 0.015 0.000 1.167 62 P CA 0.293 63.403 63.100 0.017 0.000 0.763 62 P CB 0.429 32.138 31.700 0.015 0.000 0.835 63 S N -0.888 114.819 115.700 0.011 0.000 2.593 63 S HA 0.139 4.609 4.470 0.000 0.000 0.217 63 S C 0.529 175.146 174.600 0.027 0.000 0.966 63 S CA -0.037 58.170 58.200 0.012 0.000 0.914 63 S CB -0.345 62.858 63.200 0.005 0.000 0.776 63 S HN 0.054 nan 8.310 nan 0.000 0.523 64 L N 0.817 122.065 121.223 0.043 0.000 2.388 64 L HA 0.840 5.180 4.340 0.000 0.000 0.264 64 L C -0.773 176.159 176.870 0.104 0.000 0.998 64 L CA -0.395 54.493 54.840 0.080 0.000 0.817 64 L CB 1.671 43.782 42.059 0.086 0.000 1.338 64 L HN -0.018 nan 8.230 nan 0.000 0.414 65 A N 2.464 125.356 122.820 0.119 0.000 2.532 65 A HA 1.019 5.340 4.320 0.000 0.000 0.290 65 A C -1.530 176.100 177.584 0.077 0.000 1.143 65 A CA -0.125 51.969 52.037 0.094 0.000 0.728 65 A CB 1.593 20.619 19.000 0.042 0.000 1.317 65 A HN 1.079 nan 8.150 nan 0.000 0.414 66 A N 0.377 123.179 122.820 -0.030 0.000 2.374 66 A HA 0.827 5.148 4.320 0.000 0.000 0.317 66 A C -0.660 176.811 177.584 -0.188 0.000 1.094 66 A CA -0.431 51.441 52.037 -0.274 0.000 0.765 66 A CB 1.031 19.727 19.000 -0.507 0.000 1.268 66 A HN 0.795 nan 8.150 nan 0.000 0.438 67 M N 1.899 121.378 119.600 -0.202 0.000 2.393 67 M HA 0.459 4.939 4.480 0.000 0.000 0.316 67 M C -0.865 175.357 176.300 -0.130 0.000 1.087 67 M CA 0.017 55.242 55.300 -0.125 0.000 0.937 67 M CB 2.092 34.645 32.600 -0.077 0.000 1.668 67 M HN 0.701 nan 8.290 nan 0.000 0.438 68 M N 4.432 123.974 119.600 -0.096 0.000 2.180 68 M HA 0.596 5.076 4.480 0.000 0.000 0.350 68 M C -1.175 175.097 176.300 -0.047 0.000 1.125 68 M CA -0.358 54.896 55.300 -0.076 0.000 1.031 68 M CB 1.118 33.680 32.600 -0.063 0.000 1.623 68 M HN 0.550 nan 8.290 nan 0.000 0.451 69 L N 3.351 124.552 121.223 -0.037 0.000 2.309 69 L HA 0.695 5.035 4.340 0.000 0.000 0.261 69 L C -2.447 174.414 176.870 -0.014 0.000 1.021 69 L CA -2.350 52.479 54.840 -0.018 0.000 0.823 69 L CB 1.984 44.033 42.059 -0.016 0.000 1.366 69 L HN 0.360 nan 8.230 nan 0.000 0.423 70 P HA 0.142 nan 4.420 nan 0.000 0.269 70 P C -0.974 176.317 177.300 -0.014 0.000 1.215 70 P CA -0.276 62.816 63.100 -0.013 0.000 0.780 70 P CB 0.447 32.140 31.700 -0.011 0.000 0.898 71 R N 0.994 121.482 120.500 -0.021 0.000 2.438 71 R HA 0.140 4.480 4.340 0.000 0.000 0.287 71 R C 1.640 177.938 176.300 -0.003 0.000 1.077 71 R CA -0.026 56.067 56.100 -0.011 0.000 1.034 71 R CB 0.348 30.639 30.300 -0.015 0.000 0.993 71 R HN 0.486 nan 8.270 nan 0.000 0.459 72 S N 2.262 117.967 115.700 0.008 0.000 2.359 72 S HA -0.141 4.330 4.470 0.000 0.000 0.224 72 S C 1.935 176.562 174.600 0.044 0.000 1.035 72 S CA 1.889 60.099 58.200 0.018 0.000 1.018 72 S CB -0.234 62.971 63.200 0.010 0.000 0.876 72 S HN 0.842 nan 8.310 nan 0.000 0.448 73 G N 1.323 110.152 108.800 0.049 0.000 2.404 73 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 73 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 73 G C 1.385 176.334 174.900 0.082 0.000 1.174 73 G CA 0.954 46.101 45.100 0.079 0.000 0.780 73 G HN 0.472 nan 8.290 nan 0.000 0.537 74 L N 1.649 122.908 121.223 0.061 0.000 2.042 74 L HA 0.095 4.435 4.340 0.000 0.000 0.210 74 L C 2.864 179.700 176.870 -0.058 0.000 1.076 74 L CA 2.181 57.037 54.840 0.027 0.000 0.749 74 L CB -1.055 40.961 42.059 -0.071 0.000 0.893 74 L HN 0.209 nan 8.230 nan 0.000 0.432 75 G N -2.223 106.546 108.800 -0.051 0.000 2.414 75 G HA2 -0.355 3.605 3.960 0.000 0.000 0.215 75 G HA3 -0.355 3.605 3.960 0.000 0.000 0.215 75 G C 1.594 176.443 174.900 -0.085 0.000 1.188 75 G CA 0.992 46.043 45.100 -0.081 0.000 0.783 75 G HN 0.583 nan 8.290 nan 0.000 0.537 76 H N 1.141 120.151 119.070 -0.100 0.000 2.299 76 H HA 0.065 4.621 4.556 0.001 0.000 0.302 76 H C 2.437 177.669 175.328 -0.160 0.000 1.078 76 H CA 1.955 57.937 56.048 -0.110 0.000 1.323 76 H CB 0.027 29.741 29.762 -0.080 0.000 1.381 76 H HN 0.304 nan 8.280 nan 0.000 0.498 77 K N -0.967 119.198 120.400 -0.391 0.000 2.167 77 K HA -0.039 4.281 4.320 0.000 0.000 0.203 77 K C 1.022 177.164 176.600 -0.763 0.000 1.052 77 K CA 1.068 56.979 56.287 -0.628 0.000 0.956 77 K CB 0.244 32.413 32.500 -0.550 0.000 0.735 77 K HN 0.560 nan 8.250 nan 0.000 0.451 78 H N -0.627 118.303 119.070 -0.233 0.000 2.755 78 H HA 0.155 4.711 4.556 0.001 0.000 0.273 78 H C 0.836 175.980 175.328 -0.307 0.000 1.055 78 H CA 0.586 56.483 56.048 -0.252 0.000 1.191 78 H CB 1.208 30.744 29.762 -0.376 0.000 1.536 78 H HN 0.428 nan 8.280 nan 0.000 0.529 79 G N 1.986 110.639 108.800 -0.244 0.000 2.160 79 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 79 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 79 G C -0.003 174.694 174.900 -0.339 0.000 1.008 79 G CA 0.012 44.939 45.100 -0.290 0.000 0.724 79 G HN 0.204 nan 8.290 nan 0.000 0.514 80 I N 1.500 121.880 120.570 -0.317 0.000 2.307 80 I HA 0.484 4.654 4.170 0.000 0.000 0.287 80 I C 0.994 176.988 176.117 -0.204 0.000 1.054 80 I CA -0.907 60.199 61.300 -0.322 0.000 1.218 80 I CB 0.170 37.863 38.000 -0.512 0.000 1.398 80 I HN 0.270 nan 8.210 nan 0.000 0.475 81 V N 5.228 125.046 119.914 -0.160 0.000 3.204 81 V HA 0.634 4.754 4.120 0.000 0.000 0.308 81 V C -0.314 175.823 176.094 0.073 0.000 1.324 81 V CA -1.057 61.214 62.300 -0.047 0.000 1.042 81 V CB 2.186 33.980 31.823 -0.050 0.000 1.167 81 V HN 0.323 nan 8.190 nan 0.000 0.478 82 L N 0.674 121.977 121.223 0.133 0.000 2.322 82 L HA 0.569 4.909 4.340 0.000 0.000 0.279 82 L C 1.641 178.654 176.870 0.238 0.000 1.036 82 L CA 0.042 54.968 54.840 0.144 0.000 0.807 82 L CB 1.549 43.649 42.059 0.069 0.000 1.226 82 L HN 0.957 nan 8.230 nan 0.000 0.433 83 G N 1.534 110.437 108.800 0.173 0.000 2.448 83 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 83 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 83 G C 0.840 175.692 174.900 -0.080 0.000 1.135 83 G CA 0.505 45.626 45.100 0.034 0.000 0.784 83 G HN 0.903 nan 8.290 nan 0.000 0.543 84 N N 0.024 118.707 118.700 -0.030 0.000 2.268 84 N HA 0.294 5.034 4.740 0.000 0.000 0.204 84 N C 1.166 176.668 175.510 -0.015 0.000 1.124 84 N CA 0.022 53.043 53.050 -0.048 0.000 0.838 84 N CB 0.218 38.675 38.487 -0.049 0.000 0.994 84 N HN 0.292 nan 8.380 nan 0.000 0.489 85 L N -2.210 119.034 121.223 0.034 0.000 3.370 85 L HA -0.283 4.057 4.340 0.000 0.000 0.308 85 L C -0.383 176.507 176.870 0.033 0.000 4.222 85 L CA 1.153 56.030 54.840 0.062 0.000 1.163 85 L CB -1.462 40.625 42.059 0.048 0.000 3.373 85 L HN 0.149 nan 8.230 nan 0.000 0.809 86 V N -0.053 119.864 119.914 0.006 0.000 2.623 86 V HA 0.712 4.832 4.120 0.000 0.000 0.304 86 V C 0.360 176.437 176.094 -0.028 0.000 1.054 86 V CA 0.072 62.366 62.300 -0.010 0.000 0.882 86 V CB 1.593 33.410 31.823 -0.010 0.000 1.002 86 V HN 0.296 nan 8.190 nan 0.000 0.424 87 G N 3.544 112.320 108.800 -0.041 0.000 2.332 87 G HA2 0.613 4.573 3.960 0.000 0.000 0.310 87 G HA3 0.613 4.573 3.960 0.000 0.000 0.310 87 G C -1.264 173.591 174.900 -0.075 0.000 1.123 87 G CA -0.424 44.639 45.100 -0.062 0.000 0.873 87 G HN 0.575 nan 8.290 nan 0.000 0.460 88 L N 3.493 124.666 121.223 -0.083 0.000 2.296 88 L HA 0.592 4.932 4.340 0.000 0.000 0.286 88 L C -0.735 176.074 176.870 -0.103 0.000 1.023 88 L CA -0.863 53.931 54.840 -0.077 0.000 0.812 88 L CB 1.383 43.410 42.059 -0.054 0.000 1.223 88 L HN 0.297 nan 8.230 nan 0.000 0.421 89 I N 4.399 124.922 120.570 -0.079 0.000 2.355 89 I HA 0.321 4.491 4.170 0.000 0.000 0.288 89 I C -0.164 175.976 176.117 0.038 0.000 0.999 89 I CA -0.538 60.733 61.300 -0.049 0.000 1.163 89 I CB 1.007 39.013 38.000 0.010 0.000 1.316 89 I HN 0.573 nan 8.210 nan 0.000 0.454 90 D N 3.621 124.061 120.400 0.068 0.000 2.357 90 D HA 0.039 4.680 4.640 0.000 0.000 0.242 90 D C 1.300 177.697 176.300 0.162 0.000 1.153 90 D CA 0.099 54.162 54.000 0.104 0.000 0.918 90 D CB 1.311 42.176 40.800 0.108 0.000 1.181 90 D HN 0.589 nan 8.370 nan 0.000 0.435 91 S N 0.129 115.905 115.700 0.127 0.000 2.447 91 S HA -0.190 4.281 4.470 0.000 0.000 0.233 91 S C 0.915 175.626 174.600 0.184 0.000 1.006 91 S CA 0.967 59.242 58.200 0.124 0.000 0.957 91 S CB -0.068 63.173 63.200 0.067 0.000 0.773 91 S HN 0.541 nan 8.310 nan 0.000 0.507 92 D N -0.970 119.551 120.400 0.201 0.000 2.369 92 D HA 0.054 4.694 4.640 0.000 0.000 0.211 92 D C 0.092 176.518 176.300 0.210 0.000 1.077 92 D CA -0.621 53.516 54.000 0.227 0.000 0.842 92 D CB -0.762 40.129 40.800 0.151 0.000 0.947 92 D HN 0.497 nan 8.370 nan 0.000 0.509 93 Y N 1.716 122.085 120.300 0.115 0.000 2.402 93 Y HA 0.251 4.801 4.550 0.000 0.000 0.333 93 Y C 0.688 176.643 175.900 0.092 0.000 1.076 93 Y CA 0.403 58.549 58.100 0.076 0.000 1.299 93 Y CB 0.925 39.423 38.460 0.064 0.000 1.197 93 Y HN -0.139 nan 8.280 nan 0.000 0.517 94 Q N 3.918 123.356 119.800 -0.603 0.000 2.118 94 Q HA 0.270 4.610 4.340 0.000 0.000 0.219 94 Q C 0.631 176.296 176.000 -0.559 0.000 0.794 94 Q CA -0.079 55.448 55.803 -0.459 0.000 1.035 94 Q CB 1.096 29.623 28.738 -0.351 0.000 1.177 94 Q HN 0.915 nan 8.270 nan 0.000 0.478 95 G N 0.547 108.715 108.800 -1.053 0.000 2.563 95 G HA2 0.129 4.089 3.960 0.000 0.000 0.283 95 G HA3 0.129 4.089 3.960 0.000 0.000 0.283 95 G C -0.640 174.104 174.900 -0.260 0.000 1.309 95 G CA -0.397 44.376 45.100 -0.545 0.000 1.022 95 G HN 0.141 nan 8.290 nan 0.000 0.501 96 Q N -0.832 118.959 119.800 -0.015 0.000 2.330 96 Q HA 0.138 4.478 4.340 0.000 0.000 0.279 96 Q C -0.195 175.932 176.000 0.211 0.000 1.024 96 Q CA -0.134 55.718 55.803 0.082 0.000 0.900 96 Q CB 0.324 29.104 28.738 0.070 0.000 1.221 96 Q HN 0.336 nan 8.270 nan 0.000 0.396 97 L N 4.893 126.231 121.223 0.191 0.000 2.361 97 L HA 0.182 4.522 4.340 0.000 0.000 0.278 97 L C -0.242 176.694 176.870 0.110 0.000 1.113 97 L CA -0.054 54.895 54.840 0.182 0.000 0.849 97 L CB 0.398 42.537 42.059 0.133 0.000 1.155 97 L HN 0.605 nan 8.230 nan 0.000 0.452 98 M N 5.392 125.044 119.600 0.086 0.000 2.321 98 M HA 0.498 4.978 4.480 0.000 0.000 0.315 98 M C -0.533 175.780 176.300 0.021 0.000 1.052 98 M CA -0.486 54.846 55.300 0.053 0.000 0.936 98 M CB 2.091 34.723 32.600 0.053 0.000 1.639 98 M HN 0.356 nan 8.290 nan 0.000 0.433 99 I N 1.221 121.802 120.570 0.018 0.000 2.339 99 I HA 0.232 4.402 4.170 0.000 0.000 0.290 99 I C 0.547 176.674 176.117 0.016 0.000 0.994 99 I CA -0.539 60.766 61.300 0.009 0.000 1.191 99 I CB 1.792 39.795 38.000 0.004 0.000 1.343 99 I HN 0.661 nan 8.210 nan 0.000 0.458 100 S N 6.213 121.921 115.700 0.015 0.000 2.422 100 S HA 0.376 4.846 4.470 0.000 0.000 0.283 100 S C -0.404 174.233 174.600 0.063 0.000 1.163 100 S CA -0.480 57.737 58.200 0.028 0.000 1.054 100 S CB 0.061 63.267 63.200 0.011 0.000 0.967 100 S HN 0.360 nan 8.310 nan 0.000 0.499 101 V N 6.859 126.821 119.914 0.079 0.000 2.435 101 V HA 0.557 4.677 4.120 0.000 0.000 0.290 101 V C -0.463 175.747 176.094 0.194 0.000 1.030 101 V CA -0.820 61.542 62.300 0.104 0.000 0.881 101 V CB 1.344 33.204 31.823 0.062 0.000 0.983 101 V HN 0.926 nan 8.190 nan 0.000 0.445 102 W N 5.437 126.723 121.300 -0.024 0.000 2.739 102 W HA 0.522 5.182 4.660 -0.000 0.000 0.331 102 W C -0.525 175.977 176.519 -0.028 0.000 1.049 102 W CA -1.333 56.000 57.345 -0.019 0.000 1.234 102 W CB 1.507 30.955 29.460 -0.020 0.000 1.404 102 W HN 0.529 nan 8.180 nan 0.000 0.477 103 N N 5.118 123.700 118.700 -0.197 0.000 2.521 103 N HA 0.112 4.852 4.740 0.000 0.000 0.236 103 N C 0.864 175.928 175.510 -0.742 0.000 1.067 103 N CA -0.202 52.637 53.050 -0.352 0.000 0.939 103 N CB 0.552 38.983 38.487 -0.093 0.000 1.201 103 N HN 0.658 nan 8.380 nan 0.000 0.511 104 R N 1.612 121.471 120.500 -1.069 0.000 2.310 104 R HA 0.300 4.640 4.340 0.000 0.000 0.202 104 R C 0.983 176.990 176.300 -0.489 0.000 0.933 104 R CA -0.331 55.083 56.100 -1.143 0.000 1.054 104 R CB 0.073 29.576 30.300 -1.329 0.000 0.985 104 R HN 0.307 nan 8.270 nan 0.000 0.489 105 G N 0.250 108.846 108.800 -0.340 0.000 2.525 105 G HA2 0.079 4.039 3.960 0.000 0.000 0.287 105 G HA3 0.079 4.039 3.960 0.000 0.000 0.287 105 G C -0.041 174.789 174.900 -0.118 0.000 1.350 105 G CA -0.660 44.319 45.100 -0.202 0.000 1.039 105 G HN 0.233 nan 8.290 nan 0.000 0.513 106 Q N -0.756 118.997 119.800 -0.078 0.000 2.319 106 Q HA 0.129 4.469 4.340 0.000 0.000 0.209 106 Q C -0.472 175.519 176.000 -0.015 0.000 0.884 106 Q CA 0.254 56.034 55.803 -0.040 0.000 0.938 106 Q CB 0.782 29.496 28.738 -0.040 0.000 1.098 106 Q HN 0.440 nan 8.270 nan 0.000 0.517 107 D N 0.461 120.858 120.400 -0.005 0.000 2.340 107 D HA 0.274 4.914 4.640 0.000 0.000 0.240 107 D C -0.507 175.830 176.300 0.061 0.000 1.001 107 D CA -0.278 53.740 54.000 0.031 0.000 0.888 107 D CB 1.932 42.764 40.800 0.053 0.000 1.310 107 D HN -0.170 nan 8.370 nan 0.000 0.474 108 S N 0.439 116.177 115.700 0.063 0.000 2.585 108 S HA 0.390 4.860 4.470 0.000 0.000 0.273 108 S C -0.398 174.291 174.600 0.149 0.000 1.339 108 S CA -0.267 57.981 58.200 0.080 0.000 1.028 108 S CB 0.424 63.647 63.200 0.038 0.000 0.906 108 S HN 0.386 nan 8.310 nan 0.000 0.528 109 F N 0.699 120.635 119.950 -0.024 0.000 2.596 109 F HA 0.389 4.916 4.527 0.001 0.000 0.311 109 F C -0.611 175.165 175.800 -0.039 0.000 1.116 109 F CA -0.331 57.647 58.000 -0.038 0.000 0.957 109 F CB 1.643 40.616 39.000 -0.045 0.000 1.250 109 F HN 0.420 nan 8.300 nan 0.000 0.444 110 T N 6.855 121.006 114.554 -0.671 0.000 2.758 110 T HA 0.524 4.874 4.350 0.000 0.000 0.285 110 T C -0.068 174.415 174.700 -0.362 0.000 0.981 110 T CA -0.359 61.525 62.100 -0.360 0.000 0.965 110 T CB 0.702 69.403 68.868 -0.278 0.000 0.927 110 T HN 0.365 nan 8.240 nan 0.000 0.448 111 I N 4.035 124.582 120.570 -0.038 0.000 2.371 111 I HA 0.186 4.357 4.170 0.000 0.000 0.290 111 I C 0.541 176.635 176.117 -0.037 0.000 1.028 111 I CA -0.694 60.635 61.300 0.048 0.000 1.345 111 I CB 0.746 38.802 38.000 0.094 0.000 1.407 111 I HN 0.333 nan 8.210 nan 0.000 0.501 112 Q N 7.265 127.033 119.800 -0.053 0.000 2.222 112 Q HA 0.400 4.740 4.340 0.000 0.000 0.252 112 Q C -2.312 173.657 176.000 -0.052 0.000 0.926 112 Q CA -2.123 53.644 55.803 -0.060 0.000 0.899 112 Q CB 0.931 29.627 28.738 -0.070 0.000 1.250 112 Q HN 0.286 nan 8.270 nan 0.000 0.441 113 P HA -0.024 nan 4.420 nan 0.000 0.262 113 P C 0.604 177.852 177.300 -0.086 0.000 1.182 113 P CA 1.227 64.303 63.100 -0.040 0.000 0.761 113 P CB 0.260 31.973 31.700 0.022 0.000 0.795 114 G N 1.758 110.400 108.800 -0.264 0.000 2.179 114 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 114 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 114 G C 0.247 174.987 174.900 -0.267 0.000 0.977 114 G CA 0.031 44.878 45.100 -0.423 0.000 0.641 114 G HN 0.623 nan 8.290 nan 0.000 0.533 115 E N 0.698 120.799 120.200 -0.165 0.000 2.373 115 E HA 0.408 4.758 4.350 0.000 0.000 0.267 115 E C 0.660 177.198 176.600 -0.103 0.000 1.032 115 E CA -0.704 55.641 56.400 -0.091 0.000 0.889 115 E CB 0.318 29.999 29.700 -0.032 0.000 0.984 115 E HN 0.393 nan 8.360 nan 0.000 0.425 116 R N 3.870 124.330 120.500 -0.066 0.000 2.370 116 R HA 0.138 4.478 4.340 0.000 0.000 0.309 116 R C 0.692 176.968 176.300 -0.040 0.000 1.059 116 R CA 0.283 56.349 56.100 -0.057 0.000 0.981 116 R CB 0.185 30.465 30.300 -0.034 0.000 0.972 116 R HN 0.592 nan 8.270 nan 0.000 0.437 117 I N -1.540 119.003 120.570 -0.046 0.000 4.439 117 I HA 0.482 4.652 4.170 0.000 0.000 0.331 117 I C 0.092 176.187 176.117 -0.037 0.000 1.345 117 I CA -0.310 60.967 61.300 -0.038 0.000 1.193 117 I CB 1.037 39.020 38.000 -0.028 0.000 1.221 117 I HN 0.436 nan 8.210 nan 0.000 0.429 118 A N 1.573 124.372 122.820 -0.035 0.000 2.586 118 A HA 0.748 5.069 4.320 0.000 0.000 0.290 118 A C -1.610 175.955 177.584 -0.032 0.000 1.086 118 A CA -0.630 51.389 52.037 -0.030 0.000 0.665 118 A CB 1.252 20.236 19.000 -0.027 0.000 1.279 118 A HN 0.356 nan 8.150 nan 0.000 0.423 119 Q N 0.054 119.835 119.800 -0.031 0.000 2.413 119 Q HA 0.836 5.176 4.340 0.000 0.000 0.276 119 Q C -0.948 175.020 176.000 -0.053 0.000 1.099 119 Q CA -0.784 54.999 55.803 -0.033 0.000 0.814 119 Q CB 2.232 30.961 28.738 -0.015 0.000 1.379 119 Q HN 0.846 nan 8.270 nan 0.000 0.436 120 M N 3.179 122.735 119.600 -0.072 0.000 2.395 120 M HA 0.607 5.088 4.480 0.000 0.000 0.307 120 M C -1.716 174.498 176.300 -0.145 0.000 1.091 120 M CA -0.926 54.288 55.300 -0.144 0.000 0.919 120 M CB 2.035 34.522 32.600 -0.188 0.000 1.662 120 M HN 0.874 nan 8.290 nan 0.000 0.440 121 I N -0.221 120.233 120.570 -0.193 0.000 2.740 121 I HA 0.625 4.795 4.170 0.000 0.000 0.303 121 I C -1.830 174.109 176.117 -0.298 0.000 1.044 121 I CA -0.767 60.476 61.300 -0.096 0.000 1.064 121 I CB 2.035 40.037 38.000 0.003 0.000 1.249 121 I HN 0.596 nan 8.210 nan 0.000 0.433 122 F N 4.492 124.491 119.950 0.082 0.000 2.426 122 F HA 0.643 5.170 4.527 0.000 0.000 0.348 122 F C 0.079 175.901 175.800 0.038 0.000 1.124 122 F CA -0.733 57.303 58.000 0.060 0.000 1.008 122 F CB 2.025 41.066 39.000 0.069 0.000 1.139 122 F HN 0.406 nan 8.300 nan 0.000 0.452 123 V N 1.539 121.542 119.914 0.149 0.000 2.823 123 V HA 0.739 4.859 4.120 0.000 0.000 0.312 123 V C -2.887 173.256 176.094 0.081 0.000 1.072 123 V CA -3.099 59.255 62.300 0.090 0.000 0.937 123 V CB 1.865 33.714 31.823 0.044 0.000 1.013 123 V HN 0.392 nan 8.190 nan 0.000 0.430 124 P HA 0.416 nan 4.420 nan 0.000 0.271 124 P C -0.540 176.778 177.300 0.029 0.000 1.216 124 P CA -0.036 63.089 63.100 0.041 0.000 0.776 124 P CB 1.093 32.809 31.700 0.025 0.000 0.881 125 V N 0.681 120.609 119.914 0.024 0.000 2.876 125 V HA 0.689 4.809 4.120 0.000 0.000 0.312 125 V C -0.682 175.413 176.094 0.003 0.000 1.085 125 V CA -0.992 61.316 62.300 0.014 0.000 0.945 125 V CB 2.208 34.041 31.823 0.016 0.000 1.017 125 V HN 0.190 nan 8.190 nan 0.000 0.428 126 V N 3.297 123.207 119.914 -0.006 0.000 2.555 126 V HA 0.475 4.595 4.120 0.000 0.000 0.302 126 V C -0.166 175.906 176.094 -0.037 0.000 1.038 126 V CA -0.414 61.875 62.300 -0.019 0.000 0.887 126 V CB 1.727 33.538 31.823 -0.020 0.000 0.991 126 V HN 1.032 nan 8.190 nan 0.000 0.434 127 Q N 2.720 122.490 119.800 -0.050 0.000 2.296 127 Q HA 0.637 4.977 4.340 0.000 0.000 0.257 127 Q C -0.006 175.913 176.000 -0.135 0.000 0.942 127 Q CA -0.351 55.404 55.803 -0.081 0.000 0.939 127 Q CB 1.757 30.455 28.738 -0.066 0.000 1.198 127 Q HN 0.908 nan 8.270 nan 0.000 0.429 128 A N 3.139 125.825 122.820 -0.223 0.000 2.388 128 A HA 0.161 4.481 4.320 0.000 0.000 0.257 128 A C -0.298 177.009 177.584 -0.462 0.000 1.095 128 A CA -0.247 51.577 52.037 -0.355 0.000 0.791 128 A CB 0.446 19.107 19.000 -0.565 0.000 1.029 128 A HN 0.777 nan 8.150 nan 0.000 0.489 129 E N 2.345 122.348 120.200 -0.328 0.000 2.102 129 E HA 0.431 4.781 4.350 0.000 0.000 0.263 129 E C -1.437 175.063 176.600 -0.167 0.000 0.894 129 E CA -0.502 55.765 56.400 -0.223 0.000 0.746 129 E CB 0.357 30.003 29.700 -0.089 0.000 1.129 129 E HN 0.467 nan 8.360 nan 0.000 0.416 130 F N 3.162 123.127 119.950 0.024 0.000 2.495 130 F HA 0.144 4.672 4.527 0.000 0.000 0.365 130 F C 0.773 176.594 175.800 0.035 0.000 1.090 130 F CA -0.500 57.519 58.000 0.033 0.000 1.235 130 F CB 0.492 39.512 39.000 0.033 0.000 1.119 130 F HN 0.435 nan 8.300 nan 0.000 0.562 131 N N 3.863 122.732 118.700 0.282 0.000 2.558 131 N HA 0.286 5.026 4.740 0.000 0.000 0.242 131 N C -1.342 174.252 175.510 0.141 0.000 0.979 131 N CA -0.586 52.562 53.050 0.163 0.000 0.931 131 N CB 0.564 39.128 38.487 0.128 0.000 1.122 131 N HN 0.506 nan 8.380 nan 0.000 0.508 132 L N 5.116 126.397 121.223 0.097 0.000 2.410 132 L HA 0.381 4.722 4.340 0.000 0.000 0.273 132 L C -0.478 176.407 176.870 0.025 0.000 1.144 132 L CA -0.056 54.810 54.840 0.044 0.000 0.863 132 L CB 0.356 42.430 42.059 0.025 0.000 1.140 132 L HN 0.391 nan 8.230 nan 0.000 0.463 133 V N 1.723 121.635 119.914 -0.004 0.000 3.074 133 V HA 0.657 4.777 4.120 0.000 0.000 0.314 133 V C 0.228 176.251 176.094 -0.117 0.000 1.117 133 V CA -0.578 61.703 62.300 -0.032 0.000 1.014 133 V CB 1.854 33.685 31.823 0.014 0.000 1.057 133 V HN 0.721 nan 8.190 nan 0.000 0.438 134 E N 0.153 120.284 120.200 -0.115 0.000 2.364 134 E HA 0.301 4.651 4.350 0.000 0.000 0.196 134 E C -0.302 176.170 176.600 -0.213 0.000 0.990 134 E CA 0.564 56.879 56.400 -0.142 0.000 0.886 134 E CB 0.324 29.971 29.700 -0.088 0.000 0.866 134 E HN 0.845 nan 8.360 nan 0.000 0.493 135 D N -0.999 119.271 120.400 -0.215 0.000 2.736 135 D HA 0.185 4.825 4.640 0.000 0.000 0.223 135 D C -0.631 175.563 176.300 -0.177 0.000 1.231 135 D CA -0.565 53.288 54.000 -0.245 0.000 0.818 135 D CB 1.450 42.184 40.800 -0.109 0.000 1.587 135 D HN -0.180 nan 8.370 nan 0.000 0.463 136 F N 0.000 119.948 119.950 -0.004 0.000 2.286 136 F HA 0.000 4.527 4.527 0.000 0.000 0.279 136 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 136 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574