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 3c1e_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLK RKAEAQAKKE KLNIWSE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.455 176.600 -0.242 0.000 0.988 6 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 6 K CB 0.000 32.468 32.500 -0.052 0.000 1.064 7 L N 2.395 123.459 121.223 -0.266 0.000 2.330 7 L HA 0.599 5.267 4.340 0.547 0.000 0.271 7 L C -0.437 176.216 176.870 -0.363 0.000 1.013 7 L CA -1.066 53.650 54.840 -0.206 0.000 0.816 7 L CB 1.382 43.438 42.059 -0.004 0.000 1.287 7 L HN 0.184 nan 8.230 nan 0.000 0.435 8 H N 1.224 120.359 119.070 0.110 0.000 2.538 8 H HA 0.367 5.256 4.556 0.555 0.000 0.353 8 H C -0.951 174.417 175.328 0.067 0.000 1.109 8 H CA -0.877 55.216 56.048 0.076 0.000 1.192 8 H CB 2.217 32.032 29.762 0.087 0.000 1.555 8 H HN 0.380 nan 8.280 nan 0.000 0.518 9 K N 2.217 122.680 120.400 0.106 0.000 2.276 9 K HA 0.221 4.869 4.320 0.547 0.000 0.283 9 K C -0.027 176.619 176.600 0.077 0.000 1.044 9 K CA -0.117 56.181 56.287 0.018 0.000 0.944 9 K CB 1.080 33.493 32.500 -0.144 0.000 1.012 9 K HN 0.561 nan 8.250 nan 0.000 0.472 10 E N 3.413 123.664 120.200 0.084 0.000 2.277 10 E HA 0.319 4.997 4.350 0.547 0.000 0.266 10 E C -2.466 174.200 176.600 0.111 0.000 0.901 10 E CA -2.341 54.145 56.400 0.144 0.000 0.782 10 E CB 1.724 31.604 29.700 0.299 0.000 1.228 10 E HN 0.348 nan 8.360 nan 0.000 0.424 11 P HA 0.251 nan 4.420 nan 0.000 0.274 11 P C -1.249 176.135 177.300 0.140 0.000 1.231 11 P CA -0.111 63.045 63.100 0.093 0.000 0.790 11 P CB 1.066 32.810 31.700 0.073 0.000 0.951 12 A N 1.255 124.121 122.820 0.076 0.000 2.601 12 A HA 0.737 5.385 4.320 0.547 0.000 0.291 12 A C -0.783 176.823 177.584 0.038 0.000 1.075 12 A CA -0.457 51.632 52.037 0.086 0.000 0.671 12 A CB 1.115 20.128 19.000 0.021 0.000 1.277 12 A HN 0.608 nan 8.150 nan 0.000 0.417 13 T N -1.061 113.521 114.554 0.047 0.000 2.893 13 T HA 0.601 5.279 4.350 0.547 0.000 0.291 13 T C -0.492 174.225 174.700 0.028 0.000 1.028 13 T CA -0.612 61.505 62.100 0.029 0.000 0.995 13 T CB 1.202 70.090 68.868 0.033 0.000 1.051 13 T HN 1.537 nan 8.240 nan 0.000 0.470 14 L N 2.998 124.229 121.223 0.013 0.000 2.455 14 L HA 0.381 5.049 4.340 0.547 0.000 0.272 14 L C 0.586 177.473 176.870 0.029 0.000 1.174 14 L CA -0.006 54.843 54.840 0.015 0.000 0.869 14 L CB -0.388 41.672 42.059 0.002 0.000 1.130 14 L HN 0.857 nan 8.230 nan 0.000 0.474 15 I N 3.389 123.984 120.570 0.043 0.000 2.499 15 I HA 0.083 4.581 4.170 0.547 0.000 0.243 15 I C 0.221 176.354 176.117 0.026 0.000 1.085 15 I CA 0.409 61.732 61.300 0.040 0.000 1.422 15 I CB -0.053 37.980 38.000 0.055 0.000 1.165 15 I HN 0.700 nan 8.210 nan 0.000 0.440 16 K N 0.547 120.964 120.400 0.029 0.000 2.572 16 K HA 0.657 5.305 4.320 0.547 0.000 0.263 16 K C -1.133 175.477 176.600 0.017 0.000 0.932 16 K CA -0.824 55.472 56.287 0.015 0.000 0.838 16 K CB 1.652 34.156 32.500 0.008 0.000 1.366 16 K HN -0.035 nan 8.250 nan 0.000 0.425 17 A N 3.105 125.930 122.820 0.007 0.000 2.483 17 A HA 0.368 5.016 4.320 0.547 0.000 0.238 17 A C 0.351 177.936 177.584 0.002 0.000 1.070 17 A CA -0.158 51.884 52.037 0.008 0.000 0.770 17 A CB -0.265 18.737 19.000 0.004 0.000 1.008 17 A HN 0.799 nan 8.150 nan 0.000 0.497 18 I N -0.521 120.055 120.570 0.010 0.000 3.809 18 I HA 0.203 4.701 4.170 0.547 0.000 0.245 18 I C 0.384 176.498 176.117 -0.005 0.000 1.119 18 I CA 0.371 61.668 61.300 -0.005 0.000 1.597 18 I CB 0.143 38.146 38.000 0.004 0.000 1.605 18 I HN 0.853 nan 8.210 nan 0.000 0.441 19 D N -0.407 120.011 120.400 0.029 0.000 2.958 19 D HA 0.165 5.133 4.640 0.547 0.000 0.306 19 D C 1.026 177.379 176.300 0.088 0.000 1.226 19 D CA 0.167 54.206 54.000 0.065 0.000 1.032 19 D CB 0.167 41.012 40.800 0.075 0.000 1.400 19 D HN 0.055 nan 8.370 nan 0.000 0.587 20 G N -0.650 108.217 108.800 0.111 0.000 2.450 20 G HA2 -0.149 4.139 3.960 0.547 0.000 0.220 20 G HA3 -0.149 4.139 3.960 0.547 0.000 0.220 20 G C 0.665 175.622 174.900 0.095 0.000 1.130 20 G CA 1.694 46.862 45.100 0.114 0.000 0.760 20 G HN 0.711 nan 8.290 nan 0.000 0.557 21 D N -1.123 119.323 120.400 0.076 0.000 2.540 21 D HA 0.121 5.089 4.640 0.547 0.000 0.229 21 D C 0.621 176.955 176.300 0.057 0.000 1.250 21 D CA 0.273 54.313 54.000 0.066 0.000 0.817 21 D CB -0.292 40.547 40.800 0.065 0.000 1.060 21 D HN 0.269 nan 8.370 nan 0.000 0.508 22 T N -2.439 112.149 114.554 0.056 0.000 2.900 22 T HA 0.716 5.394 4.350 0.547 0.000 0.295 22 T C -0.832 173.907 174.700 0.065 0.000 1.044 22 T CA -0.966 61.169 62.100 0.060 0.000 0.995 22 T CB 2.295 71.184 68.868 0.034 0.000 1.072 22 T HN 0.094 nan 8.240 nan 0.000 0.473 23 V N 1.004 120.975 119.914 0.095 0.000 3.048 23 V HA 0.687 5.135 4.120 0.547 0.000 0.303 23 V C -1.555 174.622 176.094 0.139 0.000 1.214 23 V CA -0.991 61.361 62.300 0.087 0.000 0.984 23 V CB 2.323 34.180 31.823 0.056 0.000 1.054 23 V HN 1.171 nan 8.190 nan 0.000 0.430 24 K N 5.281 125.744 120.400 0.106 0.000 2.240 24 K HA 0.751 5.399 4.320 0.547 0.000 0.271 24 K C -1.421 175.265 176.600 0.143 0.000 1.018 24 K CA -0.457 55.911 56.287 0.134 0.000 0.874 24 K CB 0.995 33.543 32.500 0.080 0.000 1.098 24 K HN 0.679 nan 8.250 nan 0.000 0.458 25 L N 3.855 125.220 121.223 0.236 0.000 2.354 25 L HA 0.520 5.188 4.340 0.547 0.000 0.264 25 L C -0.420 176.597 176.870 0.245 0.000 1.008 25 L CA -1.100 53.853 54.840 0.188 0.000 0.819 25 L CB 2.100 44.211 42.059 0.086 0.000 1.339 25 L HN 0.611 nan 8.230 nan 0.000 0.420 26 M N 2.553 122.260 119.600 0.179 0.000 2.080 26 M HA 0.334 5.142 4.480 0.547 0.000 0.350 26 M C -1.868 174.591 176.300 0.265 0.000 1.173 26 M CA -0.416 54.998 55.300 0.190 0.000 1.052 26 M CB 0.735 33.400 32.600 0.109 0.000 1.577 26 M HN 0.525 nan 8.290 nan 0.000 0.455 27 Y N 5.244 125.657 120.300 0.189 0.000 2.361 27 Y HA 0.329 5.211 4.550 0.554 0.000 0.337 27 Y C -0.183 175.817 175.900 0.167 0.000 0.965 27 Y CA -0.791 57.436 58.100 0.211 0.000 1.091 27 Y CB 1.067 39.771 38.460 0.408 0.000 1.182 27 Y HN 0.818 nan 8.280 nan 0.000 0.450 28 K N 4.779 124.878 120.400 -0.500 0.000 3.071 28 K HA -0.252 4.396 4.320 0.547 0.000 0.262 28 K C 0.882 177.388 176.600 -0.156 0.000 0.977 28 K CA 1.094 57.142 56.287 -0.398 0.000 0.721 28 K CB -1.678 30.468 32.500 -0.590 0.000 1.293 28 K HN 1.399 nan 8.250 nan 0.000 0.475 29 G N -0.593 108.172 108.800 -0.059 0.000 2.179 29 G HA2 -0.298 3.990 3.960 0.547 0.000 0.260 29 G HA3 -0.298 3.990 3.960 0.547 0.000 0.260 29 G C -0.190 174.720 174.900 0.015 0.000 0.977 29 G CA 0.538 45.631 45.100 -0.012 0.000 0.641 29 G HN 0.317 nan 8.290 nan 0.000 0.533 30 Q N 0.440 120.262 119.800 0.038 0.000 2.337 30 Q HA 0.476 5.144 4.340 0.547 0.000 0.266 30 Q C -2.631 173.439 176.000 0.116 0.000 1.023 30 Q CA -2.169 53.672 55.803 0.063 0.000 0.829 30 Q CB 2.520 31.289 28.738 0.051 0.000 1.306 30 Q HN 0.277 nan 8.270 nan 0.000 0.449 31 P HA 0.195 nan 4.420 nan 0.000 0.271 31 P C -0.726 176.639 177.300 0.108 0.000 1.220 31 P CA 0.224 63.388 63.100 0.106 0.000 0.768 31 P CB 0.614 32.353 31.700 0.066 0.000 0.848 32 M N 1.431 121.120 119.600 0.147 0.000 2.421 32 M HA 0.253 5.061 4.480 0.547 0.000 0.287 32 M C -0.300 176.035 176.300 0.058 0.000 1.183 32 M CA -0.399 54.931 55.300 0.050 0.000 0.916 32 M CB 2.748 35.329 32.600 -0.031 0.000 1.701 32 M HN 0.067 nan 8.290 nan 0.000 0.470 33 T N 2.467 116.998 114.554 -0.039 0.000 2.780 33 T HA 0.518 5.196 4.350 0.547 0.000 0.294 33 T C -0.929 173.703 174.700 -0.114 0.000 0.949 33 T CA 0.066 62.170 62.100 0.007 0.000 1.074 33 T CB 0.045 68.911 68.868 -0.004 0.000 0.910 33 T HN 0.230 nan 8.240 nan 0.000 0.501 34 F N 2.591 122.547 119.950 0.009 0.000 2.420 34 F HA 0.562 5.422 4.527 0.556 0.000 0.342 34 F C 0.602 176.392 175.800 -0.017 0.000 1.113 34 F CA -1.061 56.932 58.000 -0.011 0.000 1.059 34 F CB 1.302 40.275 39.000 -0.046 0.000 1.128 34 F HN 0.260 nan 8.300 nan 0.000 0.475 35 R N 3.210 123.780 120.500 0.117 0.000 2.294 35 R HA 0.516 5.184 4.340 0.547 0.000 0.319 35 R C -1.510 174.829 176.300 0.065 0.000 0.984 35 R CA -0.665 55.474 56.100 0.065 0.000 0.861 35 R CB 0.488 30.796 30.300 0.014 0.000 1.104 35 R HN 0.518 nan 8.270 nan 0.000 0.451 36 L N 5.486 126.739 121.223 0.051 0.000 2.462 36 L HA 0.187 4.855 4.340 0.547 0.000 0.272 36 L C 0.060 176.936 176.870 0.009 0.000 1.166 36 L CA 0.457 55.312 54.840 0.024 0.000 0.880 36 L CB 0.227 42.311 42.059 0.041 0.000 1.142 36 L HN 0.612 nan 8.230 nan 0.000 0.473 37 L N 5.626 126.804 121.223 -0.075 0.000 2.485 37 L HA 0.022 4.690 4.340 0.547 0.000 0.275 37 L C 1.045 177.961 176.870 0.076 0.000 1.207 37 L CA -0.119 54.675 54.840 -0.076 0.000 0.855 37 L CB 0.160 41.963 42.059 -0.425 0.000 1.114 37 L HN 0.612 nan 8.230 nan 0.000 0.485 38 L N 1.258 122.568 121.223 0.144 0.000 4.937 38 L HA -0.196 4.472 4.340 0.547 0.000 0.422 38 L C -0.206 176.763 176.870 0.164 0.000 1.059 38 L CA 0.326 55.275 54.840 0.181 0.000 1.111 38 L CB -1.944 40.257 42.059 0.237 0.000 2.033 38 L HN 0.566 nan 8.230 nan 0.000 0.708 39 V N -4.477 115.537 119.914 0.166 0.000 3.040 39 V HA 0.944 5.392 4.120 0.547 0.000 0.312 39 V C -0.871 175.334 176.094 0.185 0.000 1.115 39 V CA -0.585 61.801 62.300 0.144 0.000 0.998 39 V CB 2.784 34.669 31.823 0.103 0.000 1.042 39 V HN 0.110 nan 8.190 nan 0.000 0.433 40 D N 1.538 122.025 120.400 0.145 0.000 2.686 40 D HA 0.585 5.553 4.640 0.547 0.000 0.249 40 D C -0.219 176.123 176.300 0.070 0.000 1.260 40 D CA 0.141 54.233 54.000 0.154 0.000 0.910 40 D CB 1.991 42.914 40.800 0.206 0.000 1.323 40 D HN 1.140 nan 8.370 nan 0.000 0.561 41 T N 1.241 115.833 114.554 0.063 0.000 2.922 41 T HA 0.718 5.396 4.350 0.547 0.000 0.285 41 T C -2.368 172.354 174.700 0.037 0.000 1.005 41 T CA -1.787 60.332 62.100 0.031 0.000 1.061 41 T CB 1.389 70.284 68.868 0.046 0.000 1.007 41 T HN 0.072 nan 8.240 nan 0.000 0.502 42 P HA 0.210 nan 4.420 nan 0.000 0.269 42 P C 0.325 177.650 177.300 0.042 0.000 1.215 42 P CA -0.373 62.739 63.100 0.020 0.000 0.780 42 P CB 0.440 32.147 31.700 0.011 0.000 0.898 51 N N 0.562 119.257 118.700 -0.009 0.000 2.453 51 N HA -0.007 5.061 4.740 0.547 0.000 0.183 51 N C 0.286 175.708 175.510 -0.148 0.000 1.041 51 N CA 0.926 53.924 53.050 -0.086 0.000 0.900 51 N CB -0.078 38.422 38.487 0.021 0.000 0.961 51 N HN 0.448 nan 8.380 nan 0.000 0.443 52 E N -0.040 120.081 120.200 -0.132 0.000 2.302 52 E HA 0.223 4.901 4.350 0.547 0.000 0.255 52 E C -0.608 175.893 176.600 -0.166 0.000 1.099 52 E CA -1.132 55.199 56.400 -0.115 0.000 0.929 52 E CB 0.660 30.326 29.700 -0.056 0.000 1.203 52 E HN -0.089 nan 8.360 nan 0.000 0.459 53 K N 0.765 121.073 120.400 -0.152 0.000 2.416 53 K HA -0.038 4.610 4.320 0.547 0.000 0.283 53 K C -1.046 175.461 176.600 -0.156 0.000 1.037 53 K CA 0.539 56.678 56.287 -0.247 0.000 0.995 53 K CB -0.293 32.072 32.500 -0.224 0.000 0.938 53 K HN 0.584 nan 8.250 nan 0.000 0.475 54 Y N 0.675 120.895 120.300 -0.133 0.000 4.929 54 Y HA -0.290 4.589 4.550 0.549 0.000 0.253 54 Y C 1.423 177.260 175.900 -0.105 0.000 0.946 54 Y CA 1.325 59.352 58.100 -0.122 0.000 1.905 54 Y CB -1.958 36.417 38.460 -0.142 0.000 1.400 54 Y HN 0.794 nan 8.280 nan 0.000 0.531 55 G N -0.259 108.521 108.800 -0.033 0.000 2.404 55 G HA2 -0.147 4.141 3.960 0.547 0.000 0.215 55 G HA3 -0.147 4.141 3.960 0.547 0.000 0.215 55 G C -0.514 174.382 174.900 -0.006 0.000 1.174 55 G CA 1.486 46.568 45.100 -0.030 0.000 0.780 55 G HN 0.393 nan 8.290 nan 0.000 0.537 56 P HA -0.026 nan 4.420 nan 0.000 0.215 56 P C 1.453 178.819 177.300 0.110 0.000 1.153 56 P CA 1.292 64.369 63.100 -0.038 0.000 0.853 56 P CB 0.074 31.640 31.700 -0.223 0.000 0.788 57 E N -0.406 119.838 120.200 0.075 0.000 2.072 57 E HA -0.109 4.569 4.350 0.547 0.000 0.191 57 E C 2.140 178.833 176.600 0.154 0.000 0.985 57 E CA 1.424 57.901 56.400 0.128 0.000 0.801 57 E CB -1.140 28.652 29.700 0.154 0.000 0.750 57 E HN 0.116 nan 8.360 nan 0.000 0.452 58 A N 0.393 123.287 122.820 0.123 0.000 1.877 58 A HA -0.207 4.441 4.320 0.547 0.000 0.216 58 A C 2.347 180.043 177.584 0.186 0.000 1.186 58 A CA 1.881 53.988 52.037 0.117 0.000 0.620 58 A CB -0.737 18.303 19.000 0.067 0.000 0.822 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 S N -0.187 115.627 115.700 0.190 0.000 2.370 59 S HA -0.090 4.708 4.470 0.547 0.000 0.226 59 S C 2.288 176.989 174.600 0.168 0.000 1.033 59 S CA 1.303 59.617 58.200 0.191 0.000 1.011 59 S CB -0.474 62.880 63.200 0.257 0.000 0.852 59 S HN 0.809 nan 8.310 nan 0.000 0.457 60 A N 0.550 123.480 122.820 0.182 0.000 1.930 60 A HA -0.033 4.615 4.320 0.547 0.000 0.217 60 A C 1.890 179.561 177.584 0.145 0.000 1.175 60 A CA 1.233 53.357 52.037 0.145 0.000 0.627 60 A CB -0.757 18.328 19.000 0.141 0.000 0.815 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 F N 1.108 121.084 119.950 0.044 0.000 2.084 61 F HA -0.138 4.711 4.527 0.537 0.000 0.296 61 F C 2.530 178.343 175.800 0.021 0.000 1.111 61 F CA 2.331 60.349 58.000 0.030 0.000 1.224 61 F CB -0.535 38.481 39.000 0.026 0.000 0.991 61 F HN 0.194 nan 8.300 nan 0.000 0.471 62 T N 0.710 115.396 114.554 0.221 0.000 2.708 62 T HA -0.226 4.452 4.350 0.547 0.000 0.266 62 T C 2.015 176.710 174.700 -0.008 0.000 1.037 62 T CA 1.631 63.788 62.100 0.095 0.000 1.146 62 T CB -0.362 68.592 68.868 0.143 0.000 0.865 62 T HN 0.221 nan 8.240 nan 0.000 0.435 63 K N 1.192 121.604 120.400 0.020 0.000 2.020 63 K HA -0.224 4.424 4.320 0.547 0.000 0.212 63 K C 2.382 178.956 176.600 -0.044 0.000 1.050 63 K CA 1.761 58.046 56.287 -0.003 0.000 0.929 63 K CB -0.168 32.344 32.500 0.019 0.000 0.714 63 K HN 0.224 nan 8.250 nan 0.000 0.443 64 K N 0.391 120.747 120.400 -0.075 0.000 2.057 64 K HA -0.146 4.502 4.320 0.547 0.000 0.206 64 K C 2.288 178.800 176.600 -0.147 0.000 1.050 64 K CA 1.471 57.695 56.287 -0.105 0.000 0.935 64 K CB -0.113 32.314 32.500 -0.121 0.000 0.715 64 K HN 0.188 nan 8.250 nan 0.000 0.439 65 M N 0.827 120.289 119.600 -0.230 0.000 2.108 65 M HA -0.175 4.633 4.480 0.547 0.000 0.261 65 M C 1.983 178.211 176.300 -0.120 0.000 1.066 65 M CA 1.912 57.075 55.300 -0.229 0.000 1.107 65 M CB 0.065 32.470 32.600 -0.326 0.000 1.356 65 M HN 0.198 nan 8.290 nan 0.000 0.406 66 V N -3.452 116.410 119.914 -0.086 0.000 2.649 66 V HA -0.066 4.382 4.120 0.547 0.000 0.248 66 V C 1.636 177.706 176.094 -0.041 0.000 1.054 66 V CA 1.430 63.698 62.300 -0.053 0.000 1.073 66 V CB -1.011 30.790 31.823 -0.038 0.000 0.699 66 V HN 0.450 nan 8.190 nan 0.000 0.463 67 E N 1.195 121.371 120.200 -0.041 0.000 2.150 67 E HA -0.156 4.522 4.350 0.547 0.000 0.193 67 E C 1.797 178.378 176.600 -0.032 0.000 0.985 67 E CA 1.472 57.854 56.400 -0.030 0.000 0.814 67 E CB -0.134 29.550 29.700 -0.026 0.000 0.752 67 E HN 0.611 nan 8.360 nan 0.000 0.466 68 N N 0.235 118.908 118.700 -0.045 0.000 2.463 68 N HA 0.027 5.095 4.740 0.547 0.000 0.181 68 N C -0.200 175.289 175.510 -0.034 0.000 1.078 68 N CA 0.318 53.344 53.050 -0.041 0.000 0.902 68 N CB 0.181 38.635 38.487 -0.054 0.000 0.970 68 N HN 0.030 nan 8.380 nan 0.000 0.451 69 A N 0.767 123.567 122.820 -0.034 0.000 2.440 69 A HA 0.173 4.821 4.320 0.547 0.000 0.251 69 A C 1.166 178.740 177.584 -0.016 0.000 1.089 69 A CA -0.200 51.823 52.037 -0.024 0.000 0.779 69 A CB 0.600 19.587 19.000 -0.023 0.000 1.022 69 A HN -0.072 nan 8.150 nan 0.000 0.492 70 K N 0.875 121.268 120.400 -0.011 0.000 2.116 70 K HA 0.024 4.672 4.320 0.547 0.000 0.203 70 K C 0.547 177.144 176.600 -0.004 0.000 1.052 70 K CA 1.253 57.536 56.287 -0.007 0.000 0.952 70 K CB 0.036 32.533 32.500 -0.006 0.000 0.729 70 K HN 0.661 nan 8.250 nan 0.000 0.446 71 K N 1.263 121.661 120.400 -0.003 0.000 2.545 71 K HA 0.226 4.874 4.320 0.547 0.000 0.252 71 K C -1.145 175.456 176.600 0.002 0.000 0.948 71 K CA -0.392 55.895 56.287 -0.000 0.000 0.827 71 K CB 1.063 33.562 32.500 -0.001 0.000 1.128 71 K HN -0.186 nan 8.250 nan 0.000 0.429 72 I N 3.394 123.963 120.570 -0.003 0.000 2.385 72 I HA 0.322 4.820 4.170 0.547 0.000 0.294 72 I C 0.069 176.180 176.117 -0.011 0.000 0.988 72 I CA -0.362 60.932 61.300 -0.011 0.000 1.265 72 I CB 1.496 39.474 38.000 -0.037 0.000 1.388 72 I HN 0.663 nan 8.210 nan 0.000 0.480 73 E N 3.896 124.100 120.200 0.007 0.000 2.288 73 E HA 0.601 5.279 4.350 0.547 0.000 0.268 73 E C -1.360 175.221 176.600 -0.032 0.000 0.885 73 E CA -0.735 55.665 56.400 -0.001 0.000 0.767 73 E CB 3.214 32.913 29.700 -0.001 0.000 1.220 73 E HN 0.222 nan 8.360 nan 0.000 0.427 74 V N 1.948 121.777 119.914 -0.141 0.000 2.495 74 V HA 0.290 4.738 4.120 0.547 0.000 0.298 74 V C -0.652 175.303 176.094 -0.231 0.000 1.031 74 V CA -0.464 61.622 62.300 -0.358 0.000 0.871 74 V CB 1.720 33.090 31.823 -0.754 0.000 0.988 74 V HN 0.658 nan 8.190 nan 0.000 0.432 75 E N 4.733 124.856 120.200 -0.128 0.000 2.220 75 E HA 0.439 5.117 4.350 0.547 0.000 0.256 75 E C -1.402 175.214 176.600 0.028 0.000 0.881 75 E CA -0.520 55.927 56.400 0.079 0.000 0.766 75 E CB 0.983 30.926 29.700 0.405 0.000 1.187 75 E HN 0.490 nan 8.360 nan 0.000 0.419 76 F N 2.240 122.293 119.950 0.171 0.000 2.410 76 F HA 0.175 5.039 4.527 0.563 0.000 0.334 76 F C 1.343 177.242 175.800 0.166 0.000 1.134 76 F CA -0.137 57.933 58.000 0.117 0.000 1.227 76 F CB 0.640 39.691 39.000 0.086 0.000 1.194 76 F HN 0.476 nan 8.300 nan 0.000 0.571 77 D N 0.757 121.342 120.400 0.308 0.000 2.469 77 D HA 0.161 5.129 4.640 0.547 0.000 0.278 77 D C 0.799 177.208 176.300 0.182 0.000 1.231 77 D CA -0.219 53.933 54.000 0.254 0.000 1.075 77 D CB 0.947 41.873 40.800 0.209 0.000 1.121 77 D HN 0.410 nan 8.370 nan 0.000 0.571 78 K N -0.823 119.652 120.400 0.125 0.000 2.366 78 K HA 0.151 4.799 4.320 0.547 0.000 0.198 78 K C 1.004 177.641 176.600 0.062 0.000 1.044 78 K CA 0.261 56.599 56.287 0.086 0.000 0.973 78 K CB 0.311 32.848 32.500 0.062 0.000 0.767 78 K HN 0.325 nan 8.250 nan 0.000 0.475 79 G N -0.062 108.775 108.800 0.062 0.000 3.019 79 G HA2 0.046 4.334 3.960 0.547 0.000 0.152 79 G HA3 0.046 4.334 3.960 0.547 0.000 0.152 79 G C -0.928 173.976 174.900 0.007 0.000 1.320 79 G CA -0.424 44.694 45.100 0.031 0.000 1.013 79 G HN 0.041 nan 8.290 nan 0.000 0.593 80 Q N -0.146 119.644 119.800 -0.017 0.000 2.304 80 Q HA 0.099 4.768 4.340 0.547 0.000 0.315 80 Q C 1.259 177.245 176.000 -0.023 0.000 1.075 80 Q CA 0.852 56.627 55.803 -0.047 0.000 0.988 80 Q CB 0.493 29.180 28.738 -0.084 0.000 1.146 80 Q HN 0.481 nan 8.270 nan 0.000 0.383 81 R N 1.369 121.831 120.500 -0.064 0.000 2.335 81 R HA 0.145 4.813 4.340 0.547 0.000 0.210 81 R C -0.053 176.234 176.300 -0.023 0.000 0.892 81 R CA 0.844 56.908 56.100 -0.060 0.000 1.048 81 R CB 0.617 30.696 30.300 -0.368 0.000 1.067 81 R HN 0.761 nan 8.270 nan 0.000 0.524 82 T N -0.677 113.838 114.554 -0.065 0.000 2.900 82 T HA 0.293 4.971 4.350 0.547 0.000 0.295 82 T C -0.613 174.037 174.700 -0.083 0.000 1.044 82 T CA -1.159 60.898 62.100 -0.073 0.000 0.995 82 T CB 2.418 71.235 68.868 -0.085 0.000 1.072 82 T HN -0.011 nan 8.240 nan 0.000 0.473 83 D N 1.024 121.378 120.400 -0.078 0.000 2.478 83 D HA 0.215 5.183 4.640 0.547 0.000 0.274 83 D C 1.293 177.502 176.300 -0.152 0.000 1.234 83 D CA -0.957 52.977 54.000 -0.109 0.000 1.069 83 D CB 0.685 41.444 40.800 -0.068 0.000 1.113 83 D HN 0.742 nan 8.370 nan 0.000 0.571 84 K N -1.157 119.081 120.400 -0.270 0.000 2.442 84 K HA -0.116 4.532 4.320 0.547 0.000 0.198 84 K C 0.924 177.289 176.600 -0.391 0.000 1.042 84 K CA 0.960 57.027 56.287 -0.367 0.000 0.958 84 K CB -0.491 31.727 32.500 -0.470 0.000 0.766 84 K HN 0.450 nan 8.250 nan 0.000 0.474 85 Y N 0.430 120.694 120.300 -0.060 0.000 2.457 85 Y HA 0.236 5.113 4.550 0.545 0.000 0.263 85 Y C 1.341 177.206 175.900 -0.058 0.000 1.164 85 Y CA -0.022 58.047 58.100 -0.052 0.000 1.274 85 Y CB 1.068 39.497 38.460 -0.050 0.000 1.097 85 Y HN 0.337 nan 8.280 nan 0.000 0.523 86 G N 1.061 109.877 108.800 0.027 0.000 2.159 86 G HA2 -0.293 3.995 3.960 0.547 0.000 0.256 86 G HA3 -0.293 3.995 3.960 0.547 0.000 0.256 86 G C 0.196 175.069 174.900 -0.045 0.000 0.977 86 G CA -0.395 44.695 45.100 -0.016 0.000 0.652 86 G HN 0.320 nan 8.290 nan 0.000 0.531 87 R N 0.499 120.985 120.500 -0.024 0.000 2.438 87 R HA 0.476 5.144 4.340 0.547 0.000 0.287 87 R C 1.182 177.383 176.300 -0.165 0.000 1.077 87 R CA 0.157 56.202 56.100 -0.092 0.000 1.034 87 R CB 0.705 30.989 30.300 -0.026 0.000 0.993 87 R HN 0.293 nan 8.270 nan 0.000 0.459 88 G N 2.618 111.182 108.800 -0.393 0.000 2.441 88 G HA2 0.253 4.541 3.960 0.547 0.000 0.243 88 G HA3 0.253 4.541 3.960 0.547 0.000 0.243 88 G C -0.355 174.492 174.900 -0.089 0.000 1.281 88 G CA -0.523 44.316 45.100 -0.434 0.000 0.854 88 G HN 0.371 nan 8.290 nan 0.000 0.560 89 L N 1.772 123.064 121.223 0.115 0.000 2.316 89 L HA 0.682 5.350 4.340 0.547 0.000 0.280 89 L C 0.311 177.253 176.870 0.121 0.000 1.006 89 L CA -0.467 54.435 54.840 0.104 0.000 0.836 89 L CB 1.401 43.489 42.059 0.049 0.000 1.221 89 L HN 0.717 nan 8.230 nan 0.000 0.418 90 A N 2.423 125.233 122.820 -0.017 0.000 2.609 90 A HA 0.751 5.399 4.320 0.547 0.000 0.291 90 A C -1.863 175.524 177.584 -0.327 0.000 1.096 90 A CA -0.533 51.369 52.037 -0.226 0.000 0.684 90 A CB 1.070 19.859 19.000 -0.352 0.000 1.282 90 A HN 0.427 nan 8.150 nan 0.000 0.412 91 Y N 0.916 121.198 120.300 -0.030 0.000 2.316 91 Y HA 0.521 5.460 4.550 0.648 0.000 0.331 91 Y C 0.366 176.142 175.900 -0.206 0.000 1.083 91 Y CA -0.529 57.513 58.100 -0.098 0.000 1.206 91 Y CB 0.756 39.219 38.460 0.005 0.000 1.195 91 Y HN 0.318 nan 8.280 nan 0.000 0.497 92 I N 4.362 124.829 120.570 -0.171 0.000 2.404 92 I HA 0.285 4.783 4.170 0.547 0.000 0.293 92 I C -0.791 175.158 176.117 -0.281 0.000 0.992 92 I CA -1.628 59.563 61.300 -0.182 0.000 1.149 92 I CB 0.887 38.785 38.000 -0.170 0.000 1.315 92 I HN 0.557 nan 8.210 nan 0.000 0.446 93 Y N 3.353 123.611 120.300 -0.070 0.000 2.429 93 Y HA 0.687 5.068 4.550 -0.282 0.000 0.342 93 Y C 0.276 176.141 175.900 -0.058 0.000 1.004 93 Y CA -0.964 57.106 58.100 -0.051 0.000 1.075 93 Y CB 2.196 40.628 38.460 -0.047 0.000 1.214 93 Y HN 0.632 nan 8.280 nan 0.000 0.455 94 A N 2.160 125.032 122.820 0.087 0.000 2.310 94 A HA 0.524 5.172 4.320 0.547 0.000 0.304 94 A C -0.667 176.938 177.584 0.035 0.000 1.231 94 A CA -0.731 51.323 52.037 0.028 0.000 0.799 94 A CB 0.156 19.142 19.000 -0.023 0.000 1.162 94 A HN 0.896 nan 8.150 nan 0.000 0.486 95 D N 2.021 122.437 120.400 0.027 0.000 2.686 95 D HA -0.206 4.762 4.640 0.547 0.000 0.235 95 D C 1.253 177.572 176.300 0.032 0.000 1.160 95 D CA 2.680 56.691 54.000 0.017 0.000 0.645 95 D CB -1.144 39.657 40.800 0.002 0.000 1.039 95 D HN 1.914 nan 8.370 nan 0.000 0.423 96 G N -0.842 107.993 108.800 0.059 0.000 2.179 96 G HA2 -0.380 3.908 3.960 0.547 0.000 0.260 96 G HA3 -0.380 3.908 3.960 0.547 0.000 0.260 96 G C 0.298 175.299 174.900 0.169 0.000 0.977 96 G CA 0.751 45.889 45.100 0.063 0.000 0.641 96 G HN 0.492 nan 8.290 nan 0.000 0.533 97 K N 0.229 120.724 120.400 0.159 0.000 2.185 97 K HA 0.628 5.276 4.320 0.547 0.000 0.269 97 K C 0.363 177.002 176.600 0.065 0.000 0.987 97 K CA -0.659 55.700 56.287 0.119 0.000 0.865 97 K CB 1.574 34.100 32.500 0.043 0.000 1.090 97 K HN 0.183 nan 8.250 nan 0.000 0.450 98 M N 4.560 124.111 119.600 -0.082 0.000 2.184 98 M HA 0.007 4.815 4.480 0.547 0.000 0.351 98 M C 0.667 176.856 176.300 -0.186 0.000 1.395 98 M CA -0.082 54.955 55.300 -0.439 0.000 1.117 98 M CB 0.874 33.096 32.600 -0.631 0.000 1.708 98 M HN 0.546 nan 8.290 nan 0.000 0.468 99 V N 4.990 124.812 119.914 -0.154 0.000 2.287 99 V HA -0.332 4.117 4.120 0.547 0.000 0.248 99 V C 1.667 177.780 176.094 0.031 0.000 1.053 99 V CA 2.291 64.583 62.300 -0.013 0.000 1.027 99 V CB -1.068 30.743 31.823 -0.020 0.000 0.646 99 V HN 0.827 nan 8.190 nan 0.000 0.447 100 N N 0.409 119.091 118.700 -0.029 0.000 2.036 100 N HA -0.228 4.840 4.740 0.547 0.000 0.195 100 N C 1.887 177.413 175.510 0.027 0.000 1.037 100 N CA 1.882 54.949 53.050 0.028 0.000 0.855 100 N CB -0.426 38.110 38.487 0.081 0.000 1.033 100 N HN 0.643 nan 8.380 nan 0.000 0.423 101 E N 0.288 120.475 120.200 -0.022 0.000 2.072 101 E HA -0.097 4.581 4.350 0.547 0.000 0.191 101 E C 1.862 178.470 176.600 0.014 0.000 0.985 101 E CA 0.947 57.336 56.400 -0.019 0.000 0.801 101 E CB -0.096 29.559 29.700 -0.076 0.000 0.750 101 E HN 0.365 nan 8.360 nan 0.000 0.452 102 A N 1.236 124.090 122.820 0.056 0.000 1.883 102 A HA -0.199 4.449 4.320 0.547 0.000 0.217 102 A C 2.220 179.827 177.584 0.039 0.000 1.186 102 A CA 1.389 53.514 52.037 0.148 0.000 0.624 102 A CB -0.812 18.375 19.000 0.312 0.000 0.822 102 A HN 0.297 nan 8.150 nan 0.000 0.444 103 L N -0.605 120.631 121.223 0.022 0.000 2.012 103 L HA -0.213 4.455 4.340 0.547 0.000 0.210 103 L C 2.561 179.323 176.870 -0.181 0.000 1.073 103 L CA 1.470 56.171 54.840 -0.232 0.000 0.748 103 L CB -0.606 41.419 42.059 -0.057 0.000 0.891 103 L HN 0.265 nan 8.230 nan 0.000 0.431 104 V N -0.456 119.427 119.914 -0.052 0.000 2.343 104 V HA -0.278 4.170 4.120 0.547 0.000 0.247 104 V C 2.644 178.739 176.094 0.002 0.000 1.051 104 V CA 1.860 64.162 62.300 0.004 0.000 1.036 104 V CB -0.615 31.233 31.823 0.042 0.000 0.654 104 V HN 0.397 nan 8.190 nan 0.000 0.451 105 R N 0.461 120.948 120.500 -0.021 0.000 2.120 105 R HA -0.122 4.546 4.340 0.547 0.000 0.234 105 R C 2.024 178.301 176.300 -0.039 0.000 1.123 105 R CA 1.391 57.483 56.100 -0.013 0.000 0.975 105 R CB -0.356 29.946 30.300 0.002 0.000 0.866 105 R HN 0.450 nan 8.270 nan 0.000 0.446 106 Q N -0.661 119.059 119.800 -0.133 0.000 2.403 106 Q HA 0.210 4.878 4.340 0.547 0.000 0.203 106 Q C 0.577 176.465 176.000 -0.186 0.000 0.932 106 Q CA 0.748 56.435 55.803 -0.192 0.000 0.945 106 Q CB 0.595 29.082 28.738 -0.417 0.000 1.045 106 Q HN 0.561 nan 8.270 nan 0.000 0.511 107 G N 1.324 110.064 108.800 -0.100 0.000 2.198 107 G HA2 -0.264 4.024 3.960 0.547 0.000 0.260 107 G HA3 -0.264 4.024 3.960 0.547 0.000 0.260 107 G C 0.499 175.183 174.900 -0.359 0.000 1.025 107 G CA 0.448 45.470 45.100 -0.129 0.000 0.769 107 G HN 0.426 nan 8.290 nan 0.000 0.507 108 L N -0.737 120.293 121.223 -0.321 0.000 2.693 108 L HA 0.645 5.313 4.340 0.547 0.000 0.235 108 L C 1.146 177.896 176.870 -0.199 0.000 1.127 108 L CA 0.635 55.290 54.840 -0.308 0.000 0.914 108 L CB 0.327 42.172 42.059 -0.358 0.000 1.193 108 L HN 0.583 nan 8.230 nan 0.000 0.502 109 A N -0.144 122.578 122.820 -0.163 0.000 2.594 109 A HA 0.659 5.307 4.320 0.547 0.000 0.295 109 A C -1.142 176.430 177.584 -0.021 0.000 1.071 109 A CA -0.641 51.352 52.037 -0.073 0.000 0.685 109 A CB 1.536 20.524 19.000 -0.020 0.000 1.285 109 A HN -0.008 nan 8.150 nan 0.000 0.405 110 K N 0.674 121.081 120.400 0.013 0.000 2.156 110 K HA 0.590 5.238 4.320 0.547 0.000 0.254 110 K C -0.587 176.075 176.600 0.102 0.000 0.950 110 K CA -0.756 55.595 56.287 0.107 0.000 0.849 110 K CB 2.049 34.586 32.500 0.062 0.000 1.100 110 K HN 0.467 nan 8.250 nan 0.000 0.434 111 V N 2.136 122.121 119.914 0.119 0.000 2.673 111 V HA 0.303 4.751 4.120 0.547 0.000 0.303 111 V C 0.135 176.252 176.094 0.039 0.000 1.046 111 V CA 0.350 62.699 62.300 0.081 0.000 1.126 111 V CB 0.547 32.409 31.823 0.066 0.000 0.934 111 V HN 0.955 nan 8.190 nan 0.000 0.487 112 A N 3.642 126.481 122.820 0.032 0.000 2.597 112 A HA 0.679 5.327 4.320 0.547 0.000 0.292 112 A C -0.953 176.626 177.584 -0.008 0.000 1.057 112 A CA -0.724 51.264 52.037 -0.081 0.000 0.674 112 A CB 0.547 19.493 19.000 -0.089 0.000 1.278 112 A HN 1.015 nan 8.150 nan 0.000 0.416 113 Y N -1.568 118.649 120.300 -0.138 0.000 3.234 113 Y HA -0.170 4.706 4.550 0.543 0.000 0.207 113 Y C 0.225 175.937 175.900 -0.313 0.000 1.316 113 Y CA 0.695 58.620 58.100 -0.293 0.000 1.309 113 Y CB -2.067 36.373 38.460 -0.033 0.000 1.408 113 Y HN 0.614 nan 8.280 nan 0.000 0.544 114 V N 1.493 121.274 119.914 -0.221 0.000 2.322 114 V HA 0.199 4.647 4.120 0.547 0.000 0.258 114 V C 0.155 176.170 176.094 -0.132 0.000 1.074 114 V CA -0.566 61.684 62.300 -0.084 0.000 0.909 114 V CB -0.408 31.397 31.823 -0.030 0.000 1.090 114 V HN 0.197 nan 8.190 nan 0.000 0.486 115 Y N 2.398 122.753 120.300 0.092 0.000 2.361 115 Y HA 0.397 5.272 4.550 0.543 0.000 0.332 115 Y C 0.740 176.674 175.900 0.057 0.000 1.101 115 Y CA -0.917 57.226 58.100 0.071 0.000 1.137 115 Y CB 1.034 39.537 38.460 0.072 0.000 1.207 115 Y HN 0.408 nan 8.280 nan 0.000 0.463 116 K N 1.073 121.594 120.400 0.200 0.000 2.524 116 K HA 0.156 4.804 4.320 0.547 0.000 0.279 116 K C 1.048 177.716 176.600 0.113 0.000 0.993 116 K CA 1.416 57.776 56.287 0.123 0.000 1.030 116 K CB -0.066 32.489 32.500 0.091 0.000 0.891 116 K HN 1.030 nan 8.250 nan 0.000 0.488 117 G N 3.060 111.913 108.800 0.089 0.000 2.284 117 G HA2 -0.245 4.043 3.960 0.547 0.000 0.247 117 G HA3 -0.245 4.043 3.960 0.547 0.000 0.247 117 G C 0.255 175.209 174.900 0.089 0.000 1.012 117 G CA 0.194 45.339 45.100 0.074 0.000 0.618 117 G HN 0.660 nan 8.290 nan 0.000 0.521 118 N N 1.408 120.180 118.700 0.121 0.000 2.660 118 N HA 0.297 5.365 4.740 0.547 0.000 0.316 118 N C 0.415 176.028 175.510 0.171 0.000 1.774 118 N CA 0.252 53.382 53.050 0.134 0.000 0.946 118 N CB 0.241 38.803 38.487 0.126 0.000 1.322 118 N HN 0.652 nan 8.380 nan 0.000 0.492 119 N N -1.740 117.054 118.700 0.157 0.000 2.387 119 N HA 0.056 5.124 4.740 0.547 0.000 0.259 119 N C 0.447 176.026 175.510 0.116 0.000 1.369 119 N CA -0.207 52.939 53.050 0.159 0.000 0.867 119 N CB -0.215 38.341 38.487 0.115 0.000 1.341 119 N HN -0.224 nan 8.380 nan 0.000 0.495 120 T N 0.008 114.610 114.554 0.079 0.000 2.699 120 T HA -0.136 4.542 4.350 0.547 0.000 0.268 120 T C 0.684 175.273 174.700 -0.184 0.000 1.036 120 T CA 1.394 63.428 62.100 -0.110 0.000 1.147 120 T CB -0.283 68.436 68.868 -0.249 0.000 0.862 120 T HN 0.427 nan 8.240 nan 0.000 0.446 121 H N 0.481 119.551 119.070 0.001 0.000 2.519 121 H HA 0.286 5.269 4.556 0.712 0.000 0.289 121 H C 1.911 177.244 175.328 0.007 0.000 1.040 121 H CA -0.091 55.893 56.048 -0.108 0.000 1.165 121 H CB -0.077 29.436 29.762 -0.414 0.000 1.462 121 H HN 0.568 nan 8.280 nan 0.000 0.555 122 E N 0.881 121.164 120.200 0.139 0.000 2.070 122 E HA -0.205 4.473 4.350 0.547 0.000 0.197 122 E C 1.369 178.011 176.600 0.070 0.000 1.004 122 E CA 1.087 57.552 56.400 0.108 0.000 0.805 122 E CB 0.453 30.201 29.700 0.081 0.000 0.744 122 E HN 0.252 nan 8.360 nan 0.000 0.451 123 Q N 0.265 120.098 119.800 0.054 0.000 2.119 123 Q HA -0.124 4.544 4.340 0.547 0.000 0.201 123 Q C 2.303 178.318 176.000 0.025 0.000 0.972 123 Q CA 0.640 56.462 55.803 0.030 0.000 0.847 123 Q CB -0.430 28.321 28.738 0.022 0.000 0.903 123 Q HN 0.314 nan 8.270 nan 0.000 0.433 124 L N 1.278 122.523 121.223 0.036 0.000 2.012 124 L HA -0.208 4.460 4.340 0.547 0.000 0.210 124 L C 1.970 178.844 176.870 0.008 0.000 1.073 124 L CA 1.811 56.659 54.840 0.013 0.000 0.748 124 L CB -0.296 41.762 42.059 -0.001 0.000 0.891 124 L HN -0.012 nan 8.230 nan 0.000 0.431 125 K N -0.196 120.222 120.400 0.031 0.000 2.026 125 K HA -0.116 4.532 4.320 0.547 0.000 0.208 125 K C 2.189 178.802 176.600 0.022 0.000 1.048 125 K CA 1.476 57.785 56.287 0.036 0.000 0.929 125 K CB -0.516 32.029 32.500 0.075 0.000 0.713 125 K HN 0.417 nan 8.250 nan 0.000 0.439 126 R N 0.981 121.491 120.500 0.017 0.000 2.120 126 R HA -0.116 4.552 4.340 0.547 0.000 0.234 126 R C 2.259 178.541 176.300 -0.030 0.000 1.123 126 R CA 1.128 57.224 56.100 -0.007 0.000 0.975 126 R CB -0.181 30.114 30.300 -0.009 0.000 0.866 126 R HN 0.056 nan 8.270 nan 0.000 0.446 127 K N 1.242 121.629 120.400 -0.022 0.000 2.057 127 K HA -0.032 4.616 4.320 0.547 0.000 0.206 127 K C 1.878 178.455 176.600 -0.038 0.000 1.050 127 K CA 1.586 57.853 56.287 -0.033 0.000 0.935 127 K CB -0.315 32.172 32.500 -0.022 0.000 0.715 127 K HN 0.098 nan 8.250 nan 0.000 0.439 128 A N 0.726 123.532 122.820 -0.023 0.000 1.933 128 A HA -0.181 4.467 4.320 0.547 0.000 0.218 128 A C 2.178 179.748 177.584 -0.025 0.000 1.175 128 A CA 1.857 53.883 52.037 -0.018 0.000 0.628 128 A CB -0.627 18.370 19.000 -0.004 0.000 0.814 128 A HN 0.584 nan 8.150 nan 0.000 0.444 129 E N -0.199 119.986 120.200 -0.025 0.000 2.077 129 E HA -0.117 4.561 4.350 0.547 0.000 0.193 129 E C 2.174 178.649 176.600 -0.207 0.000 0.989 129 E CA 0.938 57.310 56.400 -0.047 0.000 0.800 129 E CB -0.238 29.454 29.700 -0.013 0.000 0.746 129 E HN 0.546 nan 8.360 nan 0.000 0.452 130 A N 0.701 123.414 122.820 -0.179 0.000 1.908 130 A HA -0.257 4.391 4.320 0.547 0.000 0.218 130 A C 2.121 179.595 177.584 -0.183 0.000 1.181 130 A CA 1.809 53.720 52.037 -0.210 0.000 0.627 130 A CB -0.585 18.331 19.000 -0.140 0.000 0.818 130 A HN 0.252 nan 8.150 nan 0.000 0.445 131 Q N -0.382 119.349 119.800 -0.116 0.000 2.079 131 Q HA 0.051 4.719 4.340 0.547 0.000 0.200 131 Q C 2.101 178.054 176.000 -0.078 0.000 0.974 131 Q CA 1.923 57.676 55.803 -0.083 0.000 0.840 131 Q CB -0.642 28.067 28.738 -0.049 0.000 0.898 131 Q HN 0.557 nan 8.270 nan 0.000 0.430 132 A N 0.461 123.243 122.820 -0.064 0.000 1.940 132 A HA -0.228 4.420 4.320 0.547 0.000 0.219 132 A C 2.061 179.616 177.584 -0.048 0.000 1.176 132 A CA 1.830 53.870 52.037 0.005 0.000 0.631 132 A CB -0.543 18.533 19.000 0.127 0.000 0.814 132 A HN 0.370 nan 8.150 nan 0.000 0.446 133 K N -0.295 119.884 120.400 -0.369 0.000 2.062 133 K HA -0.098 4.550 4.320 0.547 0.000 0.205 133 K C 2.042 178.510 176.600 -0.220 0.000 1.051 133 K CA 1.389 57.344 56.287 -0.553 0.000 0.941 133 K CB -0.151 31.776 32.500 -0.954 0.000 0.719 133 K HN 0.414 nan 8.250 nan 0.000 0.440 134 K N 0.618 120.913 120.400 -0.175 0.000 2.103 134 K HA -0.163 4.485 4.320 0.547 0.000 0.207 134 K C 1.568 178.137 176.600 -0.052 0.000 1.048 134 K CA 1.653 57.879 56.287 -0.100 0.000 0.930 134 K CB 0.029 32.478 32.500 -0.086 0.000 0.716 134 K HN 0.255 nan 8.250 nan 0.000 0.444 135 E N 0.616 120.794 120.200 -0.036 0.000 2.502 135 E HA -0.028 4.650 4.350 0.547 0.000 0.194 135 E C -0.458 176.155 176.600 0.021 0.000 1.062 135 E CA 0.007 56.404 56.400 -0.005 0.000 0.867 135 E CB 0.301 30.001 29.700 -0.000 0.000 0.888 135 E HN 0.055 nan 8.360 nan 0.000 0.510 136 K N 0.399 120.822 120.400 0.039 0.000 3.077 136 K HA -0.214 4.434 4.320 0.547 0.000 0.264 136 K C -0.565 176.092 176.600 0.095 0.000 1.008 136 K CA 0.667 57.010 56.287 0.092 0.000 0.740 136 K CB -2.125 30.412 32.500 0.062 0.000 1.273 136 K HN 0.318 nan 8.250 nan 0.000 0.477 137 L N 1.223 122.512 121.223 0.110 0.000 2.331 137 L HA 0.093 4.761 4.340 0.547 0.000 0.278 137 L C 1.564 178.366 176.870 -0.115 0.000 1.106 137 L CA 0.006 54.857 54.840 0.019 0.000 0.824 137 L CB 0.528 42.596 42.059 0.016 0.000 1.142 137 L HN 0.339 nan 8.230 nan 0.000 0.443 138 N N 2.211 120.768 118.700 -0.239 0.000 2.057 138 N HA -0.365 4.703 4.740 0.547 0.000 0.158 138 N C 1.188 176.048 175.510 -1.084 0.000 0.489 138 N CA 2.450 55.074 53.050 -0.710 0.000 1.377 138 N CB -0.747 37.276 38.487 -0.772 0.000 1.348 138 N HN 0.577 nan 8.380 nan 0.000 0.413 139 I N 0.034 119.873 120.570 -1.219 0.000 2.248 139 I HA -0.219 4.279 4.170 0.547 0.000 0.248 139 I C 1.664 177.384 176.117 -0.661 0.000 1.107 139 I CA 1.655 62.375 61.300 -0.966 0.000 1.373 139 I CB -0.357 36.995 38.000 -1.081 0.000 1.055 139 I HN 0.407 nan 8.210 nan 0.000 0.418 140 W N 0.035 121.222 121.300 -0.188 0.000 3.353 140 W HA 0.058 5.042 4.660 0.541 0.000 0.304 140 W C 2.316 178.797 176.519 -0.064 0.000 1.273 140 W CA 0.138 57.424 57.345 -0.099 0.000 1.773 140 W CB -0.287 29.117 29.460 -0.093 0.000 1.095 140 W HN 0.084 nan 8.180 nan 0.000 0.676 141 S N -1.067 114.672 115.700 0.064 0.000 2.593 141 S HA 0.015 4.813 4.470 0.547 0.000 0.217 141 S C 0.736 175.388 174.600 0.086 0.000 0.966 141 S CA 0.014 58.261 58.200 0.077 0.000 0.914 141 S CB -0.110 63.129 63.200 0.065 0.000 0.776 141 S HN -0.003 nan 8.310 nan 0.000 0.523 142 E N 0.000 120.253 120.200 0.088 0.000 2.725 142 E HA 0.000 4.678 4.350 0.547 0.000 0.291 142 E CA 0.000 56.445 56.400 0.075 0.000 0.976 142 E CB 0.000 29.738 29.700 0.063 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440