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 1nsn_1_S DATA FIRST_RESID 4 DATA SEQUENCE TKKLHKEPAT LIKAIDGDTV KLMYKGQPMT FRLLLVDTPE TKHPKKGVEK DATA SEQUENCE YGPEASAFTK KMVENAKKIE VEFDKGQRTD KYGRGLAYIY ADGKMVNEAL DATA SEQUENCE VRQGLAKVAY VYKPNNTHEQ HLRKSEAQAK KEKLNIWS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.749 174.700 0.081 0.000 1.109 4 T CA 0.000 62.138 62.100 0.063 0.000 1.349 4 T CB 0.000 68.896 68.868 0.047 0.000 0.612 5 K N 0.706 121.162 120.400 0.094 0.000 3.088 5 K HA -0.174 4.146 4.320 0.000 0.000 0.273 5 K C 0.637 177.332 176.600 0.158 0.000 1.111 5 K CA 2.073 58.427 56.287 0.112 0.000 0.803 5 K CB -1.335 31.213 32.500 0.081 0.000 1.226 5 K HN 0.589 nan 8.250 nan 0.000 0.485 6 K N -0.900 119.602 120.400 0.171 0.000 2.079 6 K HA 0.235 4.555 4.320 0.000 0.000 0.214 6 K C 0.321 177.113 176.600 0.320 0.000 1.024 6 K CA 1.112 57.515 56.287 0.192 0.000 0.948 6 K CB 0.053 32.630 32.500 0.128 0.000 0.830 6 K HN 0.075 nan 8.250 nan 0.000 0.452 7 L N -0.628 120.768 121.223 0.289 0.000 2.654 7 L HA 0.374 4.714 4.340 0.000 0.000 0.257 7 L C -0.719 176.347 176.870 0.325 0.000 1.093 7 L CA -0.993 54.072 54.840 0.375 0.000 0.903 7 L CB 1.862 44.026 42.059 0.175 0.000 1.520 7 L HN 0.427 nan 8.230 nan 0.000 0.402 8 H N -1.584 117.655 119.070 0.283 0.000 3.068 8 H HA 0.535 5.091 4.556 0.000 0.000 0.342 8 H C -1.981 173.494 175.328 0.245 0.000 1.284 8 H CA -1.046 55.121 56.048 0.199 0.000 1.181 8 H CB 1.484 31.337 29.762 0.152 0.000 1.898 8 H HN 0.603 nan 8.280 nan 0.000 0.540 9 K N 1.376 121.917 120.400 0.235 0.000 2.168 9 K HA 0.535 4.855 4.320 0.000 0.000 0.239 9 K C -0.454 176.341 176.600 0.325 0.000 0.999 9 K CA -0.961 55.453 56.287 0.212 0.000 0.900 9 K CB 1.920 34.562 32.500 0.237 0.000 1.111 9 K HN 0.546 nan 8.250 nan 0.000 0.452 10 E N 1.487 121.853 120.200 0.278 0.000 2.293 10 E HA 0.289 4.639 4.350 0.000 0.000 0.270 10 E C -2.582 174.146 176.600 0.214 0.000 0.879 10 E CA -2.287 54.283 56.400 0.284 0.000 0.756 10 E CB 2.511 32.429 29.700 0.364 0.000 1.208 10 E HN 0.412 nan 8.360 nan 0.000 0.428 11 P HA 0.180 nan 4.420 nan 0.000 0.272 11 P C -1.357 176.023 177.300 0.133 0.000 1.223 11 P CA -0.201 62.966 63.100 0.111 0.000 0.784 11 P CB 0.971 32.715 31.700 0.072 0.000 0.923 12 A N 1.107 123.985 122.820 0.097 0.000 2.437 12 A HA 0.538 4.858 4.320 0.000 0.000 0.293 12 A C -0.338 177.272 177.584 0.043 0.000 1.038 12 A CA -0.559 51.539 52.037 0.101 0.000 0.708 12 A CB 1.223 20.229 19.000 0.010 0.000 1.251 12 A HN 0.516 nan 8.150 nan 0.000 0.409 13 T N 3.276 117.862 114.554 0.053 0.000 2.845 13 T HA 0.461 4.811 4.350 0.000 0.000 0.288 13 T C 0.424 175.144 174.700 0.032 0.000 0.980 13 T CA -0.548 61.574 62.100 0.036 0.000 1.071 13 T CB 0.193 69.083 68.868 0.037 0.000 0.941 13 T HN 0.876 nan 8.240 nan 0.000 0.487 14 L N 5.476 126.711 121.223 0.019 0.000 2.483 14 L HA 0.155 4.495 4.340 0.000 0.000 0.277 14 L C -0.004 176.886 176.870 0.034 0.000 1.248 14 L CA 0.374 55.225 54.840 0.019 0.000 0.825 14 L CB 0.085 42.151 42.059 0.011 0.000 1.096 14 L HN 0.787 nan 8.230 nan 0.000 0.512 15 I N 0.578 121.171 120.570 0.039 0.000 4.147 15 I HA 0.218 4.388 4.170 0.000 0.000 0.278 15 I C 0.102 176.239 176.117 0.034 0.000 1.133 15 I CA 0.321 61.646 61.300 0.043 0.000 1.317 15 I CB 0.046 38.083 38.000 0.062 0.000 1.688 15 I HN 0.663 nan 8.210 nan 0.000 0.432 16 K N 1.021 121.443 120.400 0.036 0.000 2.600 16 K HA 0.570 4.890 4.320 0.000 0.000 0.262 16 K C -1.618 174.999 176.600 0.027 0.000 0.935 16 K CA -0.354 55.950 56.287 0.028 0.000 0.866 16 K CB 2.075 34.590 32.500 0.026 0.000 1.354 16 K HN 0.008 nan 8.250 nan 0.000 0.419 17 A N 4.421 127.253 122.820 0.020 0.000 2.309 17 A HA 0.436 4.756 4.320 0.000 0.000 0.290 17 A C 0.282 177.875 177.584 0.016 0.000 1.206 17 A CA -0.436 51.613 52.037 0.020 0.000 0.850 17 A CB 0.095 19.106 19.000 0.019 0.000 1.118 17 A HN 0.624 nan 8.150 nan 0.000 0.523 18 I N 1.310 121.887 120.570 0.012 0.000 3.313 18 I HA 0.150 4.320 4.170 0.000 0.000 0.233 18 I C 0.350 176.465 176.117 -0.004 0.000 1.050 18 I CA 1.400 62.699 61.300 -0.001 0.000 1.499 18 I CB -0.135 37.856 38.000 -0.014 0.000 1.373 18 I HN 0.813 nan 8.210 nan 0.000 0.458 19 D N -1.196 119.198 120.400 -0.010 0.000 2.738 19 D HA 0.429 5.069 4.640 0.000 0.000 0.218 19 D C 0.665 176.965 176.300 -0.000 0.000 1.345 19 D CA -0.024 53.972 54.000 -0.006 0.000 0.943 19 D CB 1.154 41.940 40.800 -0.025 0.000 1.514 19 D HN 0.401 nan 8.370 nan 0.000 0.585 20 G N 3.904 112.720 108.800 0.027 0.000 3.517 20 G HA2 -0.497 3.463 3.960 0.000 0.000 0.372 20 G HA3 -0.497 3.463 3.960 0.000 0.000 0.372 20 G C 0.988 175.902 174.900 0.024 0.000 1.874 20 G CA 1.394 46.517 45.100 0.039 0.000 2.017 20 G HN 0.883 nan 8.290 nan 0.000 0.877 21 D N 0.578 120.974 120.400 -0.006 0.000 2.328 21 D HA 0.133 4.773 4.640 0.000 0.000 0.221 21 D C 0.342 176.621 176.300 -0.036 0.000 1.072 21 D CA 1.066 55.050 54.000 -0.028 0.000 0.850 21 D CB -0.092 40.667 40.800 -0.069 0.000 0.922 21 D HN 0.379 nan 8.370 nan 0.000 0.516 22 T N 0.541 115.079 114.554 -0.026 0.000 2.833 22 T HA 0.448 4.798 4.350 0.000 0.000 0.297 22 T C -0.499 174.207 174.700 0.011 0.000 1.015 22 T CA -0.601 61.485 62.100 -0.024 0.000 0.963 22 T CB 2.198 71.030 68.868 -0.060 0.000 0.955 22 T HN -0.130 nan 8.240 nan 0.000 0.449 23 V N 3.826 123.769 119.914 0.048 0.000 2.443 23 V HA 0.451 4.571 4.120 0.000 0.000 0.293 23 V C -0.048 176.118 176.094 0.120 0.000 1.021 23 V CA -1.040 61.297 62.300 0.061 0.000 0.848 23 V CB 1.915 33.760 31.823 0.035 0.000 0.998 23 V HN 0.615 nan 8.190 nan 0.000 0.424 24 K N 5.983 126.438 120.400 0.092 0.000 2.292 24 K HA 0.469 4.790 4.320 0.000 0.000 0.290 24 K C -1.210 175.469 176.600 0.132 0.000 1.083 24 K CA -0.002 56.358 56.287 0.120 0.000 0.918 24 K CB 0.187 32.729 32.500 0.070 0.000 1.089 24 K HN 0.630 nan 8.250 nan 0.000 0.473 25 L N 4.634 125.988 121.223 0.219 0.000 2.362 25 L HA 0.378 4.718 4.340 0.000 0.000 0.275 25 L C 0.123 177.128 176.870 0.225 0.000 0.998 25 L CA -1.263 53.659 54.840 0.136 0.000 0.820 25 L CB 1.773 43.798 42.059 -0.058 0.000 1.270 25 L HN 0.492 nan 8.230 nan 0.000 0.415 26 M N 4.406 124.098 119.600 0.154 0.000 2.760 26 M HA 0.058 4.538 4.480 0.000 0.000 0.314 26 M C -1.092 175.348 176.300 0.233 0.000 1.582 26 M CA 0.238 55.639 55.300 0.168 0.000 1.484 26 M CB -0.599 32.059 32.600 0.098 0.000 1.621 26 M HN 0.299 nan 8.290 nan 0.000 0.470 27 Y N 5.562 125.972 120.300 0.183 0.000 2.313 27 Y HA 0.309 4.859 4.550 0.000 0.000 0.332 27 Y C 0.226 176.209 175.900 0.137 0.000 1.071 27 Y CA -0.957 57.256 58.100 0.190 0.000 1.169 27 Y CB 0.759 39.490 38.460 0.451 0.000 1.192 27 Y HN 0.764 nan 8.280 nan 0.000 0.487 28 K N 4.318 124.506 120.400 -0.352 0.000 4.581 28 K HA -0.171 4.149 4.320 0.000 0.000 0.265 28 K C 0.550 177.028 176.600 -0.203 0.000 0.691 28 K CA 1.063 57.139 56.287 -0.353 0.000 0.578 28 K CB -1.850 30.312 32.500 -0.564 0.000 2.166 28 K HN 1.167 nan 8.250 nan 0.000 0.385 29 G N 0.583 109.338 108.800 -0.075 0.000 1.829 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.214 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.214 29 G C -0.946 173.962 174.900 0.014 0.000 1.627 29 G CA -0.017 45.064 45.100 -0.032 0.000 1.390 29 G HN 0.788 nan 8.290 nan 0.000 0.458 30 Q N 2.453 122.274 119.800 0.036 0.000 2.222 30 Q HA 0.643 4.983 4.340 0.000 0.000 0.252 30 Q C -2.874 173.190 176.000 0.107 0.000 0.926 30 Q CA -1.812 54.026 55.803 0.059 0.000 0.899 30 Q CB 1.506 30.272 28.738 0.046 0.000 1.250 30 Q HN 0.285 nan 8.270 nan 0.000 0.441 31 P HA 0.073 nan 4.420 nan 0.000 0.264 31 P C -0.832 176.546 177.300 0.130 0.000 1.183 31 P CA 0.408 63.581 63.100 0.121 0.000 0.763 31 P CB 0.316 32.064 31.700 0.080 0.000 0.807 32 M N 2.290 122.007 119.600 0.195 0.000 2.371 32 M HA 0.356 4.836 4.480 0.000 0.000 0.287 32 M C -0.630 175.740 176.300 0.117 0.000 1.149 32 M CA -0.392 54.968 55.300 0.100 0.000 0.929 32 M CB 2.167 34.793 32.600 0.043 0.000 1.683 32 M HN 0.162 nan 8.290 nan 0.000 0.470 33 T N 2.997 117.524 114.554 -0.045 0.000 2.910 33 T HA 0.655 5.005 4.350 0.000 0.000 0.293 33 T C -1.347 173.257 174.700 -0.160 0.000 1.015 33 T CA 0.146 62.249 62.100 0.006 0.000 1.094 33 T CB 0.237 69.087 68.868 -0.030 0.000 0.968 33 T HN 0.460 nan 8.240 nan 0.000 0.521 34 F N 2.126 122.042 119.950 -0.056 0.000 2.588 34 F HA 0.540 5.067 4.527 0.000 0.000 0.310 34 F C 0.306 176.055 175.800 -0.085 0.000 1.082 34 F CA -1.103 56.846 58.000 -0.084 0.000 0.929 34 F CB 1.973 40.911 39.000 -0.105 0.000 1.254 34 F HN 0.349 nan 8.300 nan 0.000 0.455 35 R N 2.879 123.429 120.500 0.083 0.000 2.387 35 R HA 0.425 4.765 4.340 0.000 0.000 0.314 35 R C -1.227 175.064 176.300 -0.014 0.000 0.958 35 R CA -0.815 55.282 56.100 -0.004 0.000 0.846 35 R CB 1.126 31.389 30.300 -0.061 0.000 1.147 35 R HN 0.550 nan 8.270 nan 0.000 0.447 36 L N 5.172 126.382 121.223 -0.022 0.000 2.562 36 L HA 0.020 4.360 4.340 0.000 0.000 0.271 36 L C 0.144 176.981 176.870 -0.055 0.000 1.167 36 L CA 0.201 55.024 54.840 -0.028 0.000 0.917 36 L CB -0.100 41.956 42.059 -0.005 0.000 1.187 36 L HN 0.484 nan 8.230 nan 0.000 0.482 37 L N 5.970 127.137 121.223 -0.093 0.000 2.418 37 L HA 0.135 4.475 4.340 0.000 0.000 0.274 37 L C 0.944 177.803 176.870 -0.019 0.000 1.135 37 L CA 0.637 55.394 54.840 -0.138 0.000 0.870 37 L CB 0.210 42.012 42.059 -0.427 0.000 1.154 37 L HN 0.634 nan 8.230 nan 0.000 0.462 38 L N 2.259 123.484 121.223 0.004 0.000 3.853 38 L HA -0.172 4.168 4.340 0.000 0.000 0.416 38 L C 0.199 177.134 176.870 0.109 0.000 0.766 38 L CA 0.663 55.549 54.840 0.076 0.000 2.383 38 L CB -1.517 40.601 42.059 0.099 0.000 1.276 38 L HN 0.490 nan 8.230 nan 0.000 0.597 39 V N -2.815 117.146 119.914 0.078 0.000 3.036 39 V HA 0.700 4.820 4.120 0.000 0.000 0.308 39 V C 0.185 176.367 176.094 0.148 0.000 1.070 39 V CA 0.240 62.598 62.300 0.096 0.000 1.056 39 V CB 1.877 33.736 31.823 0.061 0.000 1.084 39 V HN 0.238 nan 8.190 nan 0.000 0.471 40 D N 1.600 122.104 120.400 0.174 0.000 2.502 40 D HA 0.250 4.890 4.640 0.000 0.000 0.301 40 D C -0.237 176.140 176.300 0.128 0.000 1.202 40 D CA -0.058 54.086 54.000 0.240 0.000 0.878 40 D CB 0.520 41.489 40.800 0.281 0.000 1.062 40 D HN 0.920 nan 8.370 nan 0.000 0.499 41 T N 2.377 116.981 114.554 0.083 0.000 2.771 41 T HA 0.415 4.765 4.350 0.000 0.000 0.291 41 T C -2.135 172.599 174.700 0.057 0.000 0.954 41 T CA -1.621 60.514 62.100 0.057 0.000 1.045 41 T CB 0.863 69.758 68.868 0.044 0.000 0.917 41 T HN 0.174 nan 8.240 nan 0.000 0.484 42 P HA 0.092 nan 4.420 nan 0.000 0.272 42 P C -0.484 176.850 177.300 0.058 0.000 1.239 42 P CA 0.070 63.208 63.100 0.063 0.000 0.807 42 P CB 0.578 32.319 31.700 0.068 0.000 0.951 43 E N -1.084 119.156 120.200 0.066 0.000 2.281 43 E HA 0.498 4.848 4.350 0.000 0.000 0.257 43 E C 0.432 177.059 176.600 0.046 0.000 0.971 43 E CA -0.550 55.883 56.400 0.054 0.000 0.839 43 E CB 0.707 30.454 29.700 0.080 0.000 1.238 43 E HN 0.414 nan 8.360 nan 0.000 0.412 44 T N -2.574 111.998 114.554 0.031 0.000 3.087 44 T HA 0.386 4.736 4.350 0.000 0.000 0.283 44 T C -0.009 174.705 174.700 0.024 0.000 0.956 44 T CA -0.430 61.685 62.100 0.025 0.000 0.894 44 T CB 0.220 69.098 68.868 0.017 0.000 1.160 44 T HN 0.116 nan 8.240 nan 0.000 0.532 45 K N 1.184 121.599 120.400 0.026 0.000 2.502 45 K HA 0.656 4.976 4.320 0.000 0.000 0.257 45 K C -1.703 174.934 176.600 0.061 0.000 0.938 45 K CA -0.857 55.442 56.287 0.020 0.000 0.819 45 K CB 1.793 34.276 32.500 -0.028 0.000 1.333 45 K HN 0.139 nan 8.250 nan 0.000 0.434 46 H N 0.872 119.935 119.070 -0.012 0.000 3.083 46 H HA 0.022 4.578 4.556 0.000 0.000 0.334 46 H C -2.651 172.675 175.328 -0.004 0.000 1.411 46 H CA -0.945 55.098 56.048 -0.008 0.000 1.772 46 H CB 0.851 30.610 29.762 -0.004 0.000 2.475 46 H HN 0.360 nan 8.280 nan 0.000 0.453 47 P HA 0.020 nan 4.420 nan 0.000 0.226 47 P C 0.095 177.426 177.300 0.052 0.000 1.153 47 P CA 1.145 64.310 63.100 0.107 0.000 0.777 47 P CB 0.556 32.309 31.700 0.089 0.000 0.794 48 K N -1.251 119.148 120.400 -0.001 0.000 2.303 48 K HA 0.275 4.595 4.320 0.000 0.000 0.233 48 K C 0.715 177.188 176.600 -0.211 0.000 1.046 48 K CA -0.843 55.358 56.287 -0.143 0.000 0.895 48 K CB 1.324 33.691 32.500 -0.221 0.000 1.220 48 K HN -0.304 nan 8.250 nan 0.000 0.470 49 K N -0.969 119.323 120.400 -0.179 0.000 11.208 49 K HA -0.347 3.973 4.320 0.000 0.000 0.528 49 K C 1.007 177.581 176.600 -0.045 0.000 0.393 49 K CA 1.887 58.100 56.287 -0.122 0.000 1.921 49 K CB -1.678 30.725 32.500 -0.161 0.000 0.787 49 K HN 1.050 nan 8.250 nan 0.000 1.252 50 G N -0.552 108.248 108.800 0.000 0.000 2.680 50 G HA2 -0.142 3.818 3.960 0.000 0.000 0.222 50 G HA3 -0.142 3.818 3.960 0.000 0.000 0.222 50 G C -0.761 174.160 174.900 0.035 0.000 1.460 50 G CA -0.012 45.100 45.100 0.021 0.000 1.275 50 G HN 0.771 nan 8.290 nan 0.000 0.506 51 V N 2.162 122.085 119.914 0.014 0.000 2.462 51 V HA 0.432 4.552 4.120 0.000 0.000 0.257 51 V C 0.165 176.259 176.094 -0.000 0.000 0.944 51 V CA -0.457 61.850 62.300 0.012 0.000 0.903 51 V CB 0.647 32.471 31.823 0.002 0.000 1.128 51 V HN 0.628 nan 8.190 nan 0.000 0.486 52 E N 1.829 122.035 120.200 0.011 0.000 2.492 52 E HA 0.026 4.376 4.350 0.000 0.000 0.266 52 E C 0.267 176.861 176.600 -0.010 0.000 1.047 52 E CA 0.090 56.493 56.400 0.005 0.000 0.968 52 E CB 0.564 30.279 29.700 0.025 0.000 0.960 52 E HN 0.205 nan 8.360 nan 0.000 0.452 53 K N 1.621 122.000 120.400 -0.035 0.000 2.451 53 K HA -0.036 4.284 4.320 0.000 0.000 0.280 53 K C -0.577 175.997 176.600 -0.043 0.000 1.020 53 K CA 0.460 56.664 56.287 -0.139 0.000 1.008 53 K CB -0.096 32.282 32.500 -0.203 0.000 0.917 53 K HN 0.562 nan 8.250 nan 0.000 0.478 54 Y N -1.084 119.201 120.300 -0.025 0.000 4.936 54 Y HA -0.289 4.261 4.550 0.000 0.000 0.266 54 Y C 1.392 177.284 175.900 -0.014 0.000 0.909 54 Y CA 1.118 59.203 58.100 -0.026 0.000 1.828 54 Y CB -1.940 36.494 38.460 -0.043 0.000 1.283 54 Y HN 0.766 nan 8.280 nan 0.000 0.511 55 G N 0.423 109.265 108.800 0.070 0.000 2.736 55 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 55 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 55 G C -0.468 174.463 174.900 0.052 0.000 1.327 55 G CA 1.784 46.917 45.100 0.056 0.000 0.818 55 G HN 0.346 nan 8.290 nan 0.000 0.611 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.649 178.985 177.300 0.060 0.000 1.167 56 P CA 1.918 65.038 63.100 0.033 0.000 0.914 56 P CB -0.076 31.631 31.700 0.011 0.000 0.793 57 E N -0.554 119.686 120.200 0.066 0.000 2.055 57 E HA -0.254 4.096 4.350 0.000 0.000 0.209 57 E C 2.168 178.846 176.600 0.131 0.000 1.036 57 E CA 1.979 58.443 56.400 0.107 0.000 0.849 57 E CB -1.417 28.364 29.700 0.134 0.000 0.767 57 E HN 0.129 nan 8.360 nan 0.000 0.461 58 A N 0.138 123.028 122.820 0.116 0.000 1.940 58 A HA -0.326 3.994 4.320 0.000 0.000 0.221 58 A C 2.376 180.041 177.584 0.135 0.000 1.190 58 A CA 2.407 54.498 52.037 0.090 0.000 0.647 58 A CB -1.003 18.041 19.000 0.074 0.000 0.821 58 A HN 0.244 nan 8.150 nan 0.000 0.457 59 S N -1.196 114.570 115.700 0.110 0.000 2.371 59 S HA 0.091 4.561 4.470 0.000 0.000 0.224 59 S C 2.223 176.894 174.600 0.118 0.000 1.029 59 S CA 1.175 59.433 58.200 0.097 0.000 0.978 59 S CB -0.441 62.796 63.200 0.061 0.000 0.833 59 S HN 0.859 nan 8.310 nan 0.000 0.466 60 A N 0.405 123.300 122.820 0.125 0.000 1.978 60 A HA -0.077 4.243 4.320 0.000 0.000 0.220 60 A C 1.827 179.518 177.584 0.178 0.000 1.170 60 A CA 1.393 53.505 52.037 0.125 0.000 0.636 60 A CB -0.832 18.241 19.000 0.121 0.000 0.810 60 A HN 0.559 nan 8.150 nan 0.000 0.448 61 F N 0.979 120.951 119.950 0.035 0.000 2.014 61 F HA -0.136 4.391 4.527 0.000 0.000 0.295 61 F C 2.747 178.561 175.800 0.024 0.000 1.145 61 F CA 2.261 60.281 58.000 0.032 0.000 1.178 61 F CB -0.991 38.031 39.000 0.037 0.000 0.972 61 F HN 0.220 nan 8.300 nan 0.000 0.476 62 T N 0.349 115.030 114.554 0.211 0.000 2.653 62 T HA -0.343 4.007 4.350 0.000 0.000 0.268 62 T C 2.028 176.745 174.700 0.028 0.000 1.035 62 T CA 2.066 64.223 62.100 0.094 0.000 1.154 62 T CB -0.476 68.451 68.868 0.100 0.000 0.862 62 T HN 0.194 nan 8.240 nan 0.000 0.441 63 K N 0.753 121.175 120.400 0.037 0.000 2.044 63 K HA -0.194 4.126 4.320 0.000 0.000 0.210 63 K C 2.203 178.797 176.600 -0.011 0.000 1.049 63 K CA 1.283 57.580 56.287 0.016 0.000 0.927 63 K CB 0.043 32.559 32.500 0.025 0.000 0.713 63 K HN 0.123 nan 8.250 nan 0.000 0.443 64 K N 0.357 120.738 120.400 -0.032 0.000 2.062 64 K HA -0.064 4.256 4.320 0.000 0.000 0.205 64 K C 2.160 178.702 176.600 -0.097 0.000 1.051 64 K CA 1.239 57.487 56.287 -0.064 0.000 0.941 64 K CB -0.385 32.068 32.500 -0.079 0.000 0.719 64 K HN 0.303 nan 8.250 nan 0.000 0.440 65 M N 0.505 120.017 119.600 -0.148 0.000 2.082 65 M HA -0.168 4.312 4.480 0.000 0.000 0.258 65 M C 2.323 178.583 176.300 -0.066 0.000 1.069 65 M CA 1.539 56.753 55.300 -0.143 0.000 1.102 65 M CB -0.344 32.164 32.600 -0.153 0.000 1.336 65 M HN -0.038 nan 8.290 nan 0.000 0.404 66 V N -0.339 119.550 119.914 -0.041 0.000 2.446 66 V HA -0.181 3.939 4.120 0.000 0.000 0.244 66 V C 2.048 178.132 176.094 -0.016 0.000 1.039 66 V CA 1.733 64.020 62.300 -0.020 0.000 1.045 66 V CB -0.235 31.580 31.823 -0.013 0.000 0.681 66 V HN 0.488 nan 8.190 nan 0.000 0.459 67 E N 0.009 120.199 120.200 -0.017 0.000 2.153 67 E HA -0.246 4.104 4.350 0.000 0.000 0.194 67 E C 1.601 178.193 176.600 -0.014 0.000 0.988 67 E CA 1.737 58.131 56.400 -0.010 0.000 0.811 67 E CB -0.026 29.669 29.700 -0.008 0.000 0.746 67 E HN 0.701 nan 8.360 nan 0.000 0.466 68 N N -0.131 118.554 118.700 -0.025 0.000 2.353 68 N HA 0.113 4.853 4.740 0.000 0.000 0.185 68 N C -0.325 175.172 175.510 -0.021 0.000 1.098 68 N CA 0.321 53.356 53.050 -0.026 0.000 0.872 68 N CB 0.563 39.027 38.487 -0.038 0.000 0.970 68 N HN 0.121 nan 8.380 nan 0.000 0.467 69 A N 0.636 123.445 122.820 -0.018 0.000 2.425 69 A HA 0.123 4.443 4.320 0.000 0.000 0.242 69 A C 1.074 178.656 177.584 -0.003 0.000 1.077 69 A CA 0.091 52.122 52.037 -0.009 0.000 0.781 69 A CB 0.510 19.510 19.000 -0.001 0.000 1.020 69 A HN 0.050 nan 8.150 nan 0.000 0.494 70 K N 0.422 120.822 120.400 -0.001 0.000 2.202 70 K HA 0.103 4.423 4.320 0.000 0.000 0.201 70 K C -0.122 176.482 176.600 0.007 0.000 1.051 70 K CA 1.083 57.371 56.287 0.001 0.000 0.977 70 K CB 0.165 32.665 32.500 -0.001 0.000 0.792 70 K HN 0.647 nan 8.250 nan 0.000 0.469 71 K N 1.070 121.476 120.400 0.010 0.000 2.613 71 K HA 0.398 4.718 4.320 0.000 0.000 0.248 71 K C -0.979 175.639 176.600 0.030 0.000 0.959 71 K CA -0.258 56.040 56.287 0.018 0.000 0.855 71 K CB 1.899 34.407 32.500 0.013 0.000 1.143 71 K HN -0.100 nan 8.250 nan 0.000 0.437 72 I N 2.822 123.412 120.570 0.035 0.000 2.304 72 I HA 0.167 4.337 4.170 0.000 0.000 0.291 72 I C 0.101 176.259 176.117 0.068 0.000 1.018 72 I CA -0.251 61.077 61.300 0.046 0.000 1.260 72 I CB 1.044 39.053 38.000 0.015 0.000 1.390 72 I HN 0.397 nan 8.210 nan 0.000 0.475 73 E N 5.549 125.821 120.200 0.119 0.000 2.207 73 E HA 0.586 4.936 4.350 0.000 0.000 0.270 73 E C -0.974 175.731 176.600 0.175 0.000 0.927 73 E CA -0.834 55.659 56.400 0.155 0.000 0.799 73 E CB 2.781 32.581 29.700 0.168 0.000 1.172 73 E HN 0.411 nan 8.360 nan 0.000 0.404 74 V N -0.879 119.109 119.914 0.123 0.000 2.881 74 V HA 0.605 4.725 4.120 0.000 0.000 0.316 74 V C -0.382 175.788 176.094 0.127 0.000 1.070 74 V CA -0.801 61.507 62.300 0.014 0.000 0.976 74 V CB 1.848 33.517 31.823 -0.257 0.000 1.038 74 V HN 0.730 nan 8.190 nan 0.000 0.446 75 E N 1.689 121.960 120.200 0.117 0.000 2.256 75 E HA 0.487 4.837 4.350 0.000 0.000 0.268 75 E C -1.381 175.326 176.600 0.179 0.000 0.877 75 E CA -0.850 55.680 56.400 0.217 0.000 0.757 75 E CB 2.157 32.058 29.700 0.335 0.000 1.183 75 E HN 0.780 nan 8.360 nan 0.000 0.418 76 F N 2.983 122.963 119.950 0.051 0.000 2.471 76 F HA 0.388 4.915 4.527 0.000 0.000 0.353 76 F C -0.283 175.528 175.800 0.019 0.000 1.113 76 F CA -0.296 57.703 58.000 -0.002 0.000 1.262 76 F CB 0.796 39.788 39.000 -0.012 0.000 1.146 76 F HN 0.217 nan 8.300 nan 0.000 0.578 77 D N 3.681 123.903 120.400 -0.297 0.000 2.256 77 D HA 0.218 4.858 4.640 0.000 0.000 0.246 77 D C 0.044 176.271 176.300 -0.122 0.000 1.042 77 D CA -0.566 53.158 54.000 -0.460 0.000 0.841 77 D CB 1.884 42.404 40.800 -0.467 0.000 1.223 77 D HN 0.669 nan 8.370 nan 0.000 0.470 78 K N 1.192 121.504 120.400 -0.146 0.000 2.699 78 K HA 0.031 4.351 4.320 0.000 0.000 0.197 78 K C 1.152 177.849 176.600 0.162 0.000 1.017 78 K CA 0.083 56.515 56.287 0.242 0.000 1.006 78 K CB 0.164 32.760 32.500 0.160 0.000 0.819 78 K HN 0.374 nan 8.250 nan 0.000 0.493 79 G N 0.085 108.944 108.800 0.099 0.000 2.766 79 G HA2 0.070 4.030 3.960 0.000 0.000 0.206 79 G HA3 0.070 4.030 3.960 0.000 0.000 0.206 79 G C -0.363 174.576 174.900 0.064 0.000 2.072 79 G CA -0.038 45.099 45.100 0.062 0.000 0.798 79 G HN 0.063 nan 8.290 nan 0.000 0.703 80 Q N -0.284 119.535 119.800 0.030 0.000 2.275 80 Q HA 0.387 4.727 4.340 0.000 0.000 0.258 80 Q C 0.755 176.752 176.000 -0.005 0.000 0.960 80 Q CA -0.749 55.065 55.803 0.018 0.000 0.801 80 Q CB 2.186 30.920 28.738 -0.007 0.000 1.302 80 Q HN 0.256 nan 8.270 nan 0.000 0.433 81 R N 0.245 120.750 120.500 0.009 0.000 2.117 81 R HA -0.077 4.263 4.340 0.000 0.000 0.243 81 R C 0.809 177.060 176.300 -0.081 0.000 1.143 81 R CA 0.963 57.045 56.100 -0.030 0.000 0.968 81 R CB -0.454 29.840 30.300 -0.010 0.000 0.863 81 R HN 0.523 nan 8.270 nan 0.000 0.444 82 T N 0.612 115.129 114.554 -0.061 0.000 2.779 82 T HA 0.028 4.378 4.350 0.000 0.000 0.296 82 T C 0.696 175.353 174.700 -0.071 0.000 0.938 82 T CA -0.263 61.791 62.100 -0.076 0.000 1.119 82 T CB 0.924 69.756 68.868 -0.060 0.000 0.891 82 T HN 0.211 nan 8.240 nan 0.000 0.526 83 D N 4.019 124.375 120.400 -0.073 0.000 2.129 83 D HA 0.156 4.796 4.640 0.000 0.000 0.220 83 D C 1.559 177.808 176.300 -0.086 0.000 0.988 83 D CA 0.912 54.882 54.000 -0.051 0.000 0.904 83 D CB 0.228 41.032 40.800 0.008 0.000 1.018 83 D HN 0.589 nan 8.370 nan 0.000 0.444 84 K N -2.592 117.739 120.400 -0.114 0.000 2.469 84 K HA -0.036 4.284 4.320 0.000 0.000 0.143 84 K C 0.392 176.785 176.600 -0.345 0.000 2.062 84 K CA -0.120 56.001 56.287 -0.276 0.000 1.292 84 K CB -0.093 32.139 32.500 -0.447 0.000 2.267 84 K HN 0.188 nan 8.250 nan 0.000 0.535 85 Y N 0.958 121.215 120.300 -0.073 0.000 2.532 85 Y HA 0.255 4.805 4.550 0.000 0.000 0.283 85 Y C 1.415 177.268 175.900 -0.080 0.000 1.181 85 Y CA 0.650 58.709 58.100 -0.068 0.000 1.256 85 Y CB 0.918 39.336 38.460 -0.071 0.000 1.112 85 Y HN 0.488 nan 8.280 nan 0.000 0.521 86 G N 0.966 109.770 108.800 0.007 0.000 4.890 86 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 86 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 86 G C 0.560 175.416 174.900 -0.073 0.000 1.472 86 G CA -0.161 44.915 45.100 -0.039 0.000 0.962 86 G HN 0.388 nan 8.290 nan 0.000 0.671 87 R N 2.834 123.299 120.500 -0.057 0.000 4.489 87 R HA 0.054 4.394 4.340 0.000 0.000 0.116 87 R C 0.783 176.956 176.300 -0.212 0.000 0.264 87 R CA 1.319 57.342 56.100 -0.128 0.000 0.826 87 R CB -1.364 28.908 30.300 -0.046 0.000 1.062 87 R HN 1.668 nan 8.270 nan 0.000 0.237 88 G N 4.400 112.922 108.800 -0.464 0.000 2.391 88 G HA2 0.180 4.140 3.960 0.000 0.000 0.234 88 G HA3 0.180 4.140 3.960 0.000 0.000 0.234 88 G C 0.280 175.040 174.900 -0.233 0.000 1.284 88 G CA -0.471 44.323 45.100 -0.509 0.000 0.873 88 G HN 0.610 nan 8.290 nan 0.000 0.549 89 L N 1.488 122.638 121.223 -0.121 0.000 2.295 89 L HA 0.702 5.042 4.340 0.000 0.000 0.285 89 L C 0.546 177.379 176.870 -0.062 0.000 1.035 89 L CA -0.415 54.377 54.840 -0.079 0.000 0.806 89 L CB 1.451 43.451 42.059 -0.098 0.000 1.214 89 L HN 0.769 nan 8.230 nan 0.000 0.426 90 A N 2.319 125.086 122.820 -0.089 0.000 2.564 90 A HA 0.672 4.992 4.320 0.000 0.000 0.291 90 A C -2.078 175.352 177.584 -0.257 0.000 1.102 90 A CA -0.511 51.438 52.037 -0.148 0.000 0.660 90 A CB 0.979 20.021 19.000 0.070 0.000 1.283 90 A HN 0.453 nan 8.150 nan 0.000 0.430 91 Y N 0.745 120.951 120.300 -0.157 0.000 2.491 91 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 91 Y C 0.184 175.866 175.900 -0.364 0.000 0.969 91 Y CA -0.464 57.474 58.100 -0.270 0.000 1.241 91 Y CB 0.821 39.081 38.460 -0.333 0.000 1.105 91 Y HN 0.411 nan 8.280 nan 0.000 0.503 92 I N 4.491 124.973 120.570 -0.148 0.000 2.416 92 I HA 0.112 4.282 4.170 0.000 0.000 0.288 92 I C -0.721 175.313 176.117 -0.138 0.000 1.051 92 I CA -0.403 60.812 61.300 -0.141 0.000 1.375 92 I CB 0.387 38.328 38.000 -0.098 0.000 1.407 92 I HN 0.433 nan 8.210 nan 0.000 0.516 93 Y N 4.316 124.632 120.300 0.027 0.000 2.446 93 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 93 Y C 0.276 176.177 175.900 0.002 0.000 1.055 93 Y CA -0.962 57.153 58.100 0.025 0.000 1.101 93 Y CB 1.943 40.422 38.460 0.031 0.000 1.221 93 Y HN 0.561 nan 8.280 nan 0.000 0.460 94 A N 2.041 124.967 122.820 0.176 0.000 2.409 94 A HA 0.593 4.913 4.320 0.000 0.000 0.300 94 A C -0.800 176.815 177.584 0.052 0.000 1.273 94 A CA -0.762 51.321 52.037 0.077 0.000 0.774 94 A CB -0.103 18.917 19.000 0.033 0.000 1.144 94 A HN 0.895 nan 8.150 nan 0.000 0.472 95 D N 1.630 122.050 120.400 0.033 0.000 2.772 95 D HA -0.171 4.469 4.640 0.000 0.000 0.233 95 D C 1.184 177.476 176.300 -0.013 0.000 1.143 95 D CA 2.931 56.934 54.000 0.005 0.000 0.700 95 D CB -1.296 39.503 40.800 -0.002 0.000 1.076 95 D HN 1.936 nan 8.370 nan 0.000 0.430 96 G N -1.437 107.344 108.800 -0.032 0.000 2.213 96 G HA2 -0.353 3.607 3.960 0.000 0.000 0.236 96 G HA3 -0.353 3.607 3.960 0.000 0.000 0.236 96 G C 0.414 175.279 174.900 -0.057 0.000 0.991 96 G CA 0.411 45.442 45.100 -0.115 0.000 0.629 96 G HN 0.503 nan 8.290 nan 0.000 0.517 97 K N 0.036 120.479 120.400 0.073 0.000 2.098 97 K HA 0.627 4.947 4.320 0.000 0.000 0.261 97 K C 0.125 176.946 176.600 0.368 0.000 0.987 97 K CA -0.640 55.740 56.287 0.155 0.000 0.916 97 K CB 1.209 33.762 32.500 0.088 0.000 1.039 97 K HN 0.181 nan 8.250 nan 0.000 0.455 98 M N 3.173 122.973 119.600 0.333 0.000 2.084 98 M HA 0.043 4.523 4.480 0.000 0.000 0.351 98 M C 0.514 176.870 176.300 0.093 0.000 1.240 98 M CA -0.312 55.120 55.300 0.220 0.000 1.083 98 M CB 1.045 33.738 32.600 0.153 0.000 1.593 98 M HN 0.434 nan 8.290 nan 0.000 0.463 99 V N 4.043 123.986 119.914 0.049 0.000 2.626 99 V HA -0.234 3.886 4.120 0.000 0.000 0.252 99 V C 1.533 177.667 176.094 0.067 0.000 1.067 99 V CA 1.578 63.913 62.300 0.057 0.000 1.081 99 V CB -1.059 30.784 31.823 0.033 0.000 0.686 99 V HN 0.812 nan 8.190 nan 0.000 0.468 100 N N 0.483 119.204 118.700 0.034 0.000 2.135 100 N HA -0.120 4.620 4.740 0.000 0.000 0.186 100 N C 1.765 177.289 175.510 0.024 0.000 1.027 100 N CA 1.276 54.351 53.050 0.042 0.000 0.849 100 N CB -0.360 38.167 38.487 0.065 0.000 1.002 100 N HN 0.492 nan 8.380 nan 0.000 0.425 101 E N 1.256 121.445 120.200 -0.017 0.000 2.047 101 E HA -0.051 4.299 4.350 0.000 0.000 0.191 101 E C 2.016 178.610 176.600 -0.011 0.000 0.987 101 E CA 0.959 57.301 56.400 -0.097 0.000 0.799 101 E CB -0.553 29.010 29.700 -0.229 0.000 0.752 101 E HN 0.330 nan 8.360 nan 0.000 0.449 102 A N 1.926 124.792 122.820 0.076 0.000 1.869 102 A HA -0.226 4.094 4.320 0.000 0.000 0.218 102 A C 2.446 180.152 177.584 0.203 0.000 1.203 102 A CA 1.855 54.007 52.037 0.193 0.000 0.638 102 A CB -1.052 18.110 19.000 0.269 0.000 0.831 102 A HN 0.180 nan 8.150 nan 0.000 0.450 103 L N -1.020 120.321 121.223 0.198 0.000 2.079 103 L HA -0.148 4.192 4.340 0.000 0.000 0.210 103 L C 2.403 179.240 176.870 -0.054 0.000 1.081 103 L CA 1.249 56.104 54.840 0.025 0.000 0.752 103 L CB -0.383 41.732 42.059 0.092 0.000 0.896 103 L HN 0.267 nan 8.230 nan 0.000 0.433 104 V N -0.515 119.391 119.914 -0.013 0.000 3.141 104 V HA -0.172 3.948 4.120 0.000 0.000 0.265 104 V C 2.512 178.564 176.094 -0.070 0.000 1.126 104 V CA 1.342 63.627 62.300 -0.026 0.000 1.141 104 V CB -0.407 31.400 31.823 -0.027 0.000 0.743 104 V HN 0.415 nan 8.190 nan 0.000 0.492 105 R N -1.267 119.191 120.500 -0.071 0.000 2.195 105 R HA 0.068 4.408 4.340 0.000 0.000 0.197 105 R C 1.619 177.861 176.300 -0.096 0.000 0.990 105 R CA 0.193 56.243 56.100 -0.083 0.000 1.048 105 R CB 0.186 30.461 30.300 -0.042 0.000 0.997 105 R HN 0.330 nan 8.270 nan 0.000 0.502 106 Q N 0.327 120.047 119.800 -0.133 0.000 2.282 106 Q HA 0.132 4.472 4.340 0.000 0.000 0.205 106 Q C 0.018 175.886 176.000 -0.219 0.000 0.915 106 Q CA 0.591 56.273 55.803 -0.202 0.000 0.949 106 Q CB 0.835 29.330 28.738 -0.406 0.000 1.035 106 Q HN 0.583 nan 8.270 nan 0.000 0.484 107 G N 1.278 109.995 108.800 -0.139 0.000 2.314 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 107 G C 0.110 174.925 174.900 -0.142 0.000 1.059 107 G CA 0.193 45.273 45.100 -0.033 0.000 0.982 107 G HN 0.412 nan 8.290 nan 0.000 0.505 108 L N -0.395 120.741 121.223 -0.145 0.000 3.255 108 L HA 0.672 5.012 4.340 0.000 0.000 0.293 108 L C 0.570 177.414 176.870 -0.044 0.000 1.302 108 L CA 0.395 55.143 54.840 -0.154 0.000 0.977 108 L CB 0.357 42.242 42.059 -0.291 0.000 1.390 108 L HN 1.184 nan 8.230 nan 0.000 0.588 109 A N 0.718 123.547 122.820 0.014 0.000 1.449 109 A HA 0.239 4.559 4.320 0.000 0.000 0.222 109 A C -0.791 176.866 177.584 0.123 0.000 0.906 109 A CA -1.003 51.070 52.037 0.059 0.000 0.620 109 A CB 0.139 19.171 19.000 0.053 0.000 0.567 109 A HN 0.246 nan 8.150 nan 0.000 0.323 110 K N 1.960 122.455 120.400 0.158 0.000 2.098 110 K HA 0.760 5.080 4.320 0.000 0.000 0.257 110 K C 0.649 177.342 176.600 0.155 0.000 0.999 110 K CA -0.335 56.101 56.287 0.248 0.000 0.924 110 K CB 1.212 33.913 32.500 0.336 0.000 1.028 110 K HN 1.646 nan 8.250 nan 0.000 0.466 111 V N -1.471 118.519 119.914 0.127 0.000 3.061 111 V HA 0.387 4.507 4.120 0.000 0.000 0.306 111 V C 0.256 176.398 176.094 0.079 0.000 1.118 111 V CA 0.500 62.848 62.300 0.079 0.000 1.231 111 V CB 0.003 31.852 31.823 0.043 0.000 0.956 111 V HN 1.110 nan 8.190 nan 0.000 0.499 112 A N 1.809 124.678 122.820 0.082 0.000 2.806 112 A HA 0.646 4.966 4.320 0.000 0.000 0.310 112 A C -0.529 177.071 177.584 0.028 0.000 1.169 112 A CA -0.495 51.576 52.037 0.058 0.000 0.621 112 A CB -0.232 18.920 19.000 0.254 0.000 1.412 112 A HN 1.331 nan 8.150 nan 0.000 0.576 113 Y N -0.163 120.064 120.300 -0.122 0.000 3.019 113 Y HA -0.093 4.457 4.550 0.000 0.000 0.227 113 Y C 0.676 176.217 175.900 -0.597 0.000 0.974 113 Y CA 0.532 58.467 58.100 -0.275 0.000 0.797 113 Y CB -2.006 36.466 38.460 0.020 0.000 1.009 113 Y HN 0.398 nan 8.280 nan 0.000 0.453 114 V N 0.976 120.568 119.914 -0.537 0.000 2.521 114 V HA 0.052 4.172 4.120 0.000 0.000 0.286 114 V C 0.388 176.024 176.094 -0.763 0.000 1.034 114 V CA -0.219 61.822 62.300 -0.432 0.000 1.045 114 V CB 0.003 31.684 31.823 -0.237 0.000 0.974 114 V HN 0.407 nan 8.190 nan 0.000 0.480 115 Y N 2.517 122.847 120.300 0.049 0.000 2.327 115 Y HA 0.686 5.236 4.550 0.000 0.000 0.133 115 Y C 0.366 176.282 175.900 0.027 0.000 1.844 115 Y CA -1.233 56.890 58.100 0.037 0.000 1.543 115 Y CB 0.451 38.936 38.460 0.041 0.000 1.194 115 Y HN 0.500 nan 8.280 nan 0.000 0.291 116 K N -0.564 119.963 120.400 0.211 0.000 3.035 116 K HA 0.115 4.435 4.320 0.000 0.000 0.330 116 K C -2.809 173.845 176.600 0.091 0.000 1.164 116 K CA -0.658 55.697 56.287 0.114 0.000 0.919 116 K CB 0.977 33.533 32.500 0.093 0.000 1.368 116 K HN 0.161 nan 8.250 nan 0.000 0.385 117 P HA 0.043 nan 4.420 nan 0.000 0.256 117 P C -0.760 176.568 177.300 0.046 0.000 1.335 117 P CA -0.019 63.117 63.100 0.060 0.000 0.808 117 P CB -0.062 31.676 31.700 0.063 0.000 1.305 118 N N 2.854 121.581 118.700 0.045 0.000 2.497 118 N HA 0.068 4.808 4.740 0.000 0.000 0.271 118 N C 1.104 176.638 175.510 0.040 0.000 1.142 118 N CA 0.215 53.273 53.050 0.013 0.000 0.965 118 N CB 0.140 38.620 38.487 -0.011 0.000 1.077 118 N HN 0.306 nan 8.380 nan 0.000 0.462 119 N N -1.117 117.613 118.700 0.051 0.000 2.032 119 N HA -0.101 4.639 4.740 0.000 0.000 0.240 119 N C 0.256 175.820 175.510 0.091 0.000 1.470 119 N CA 0.015 53.108 53.050 0.070 0.000 1.093 119 N CB -0.631 37.887 38.487 0.051 0.000 1.157 119 N HN 0.246 nan 8.380 nan 0.000 0.691 120 T N 0.517 115.114 114.554 0.071 0.000 2.680 120 T HA -0.187 4.163 4.350 0.000 0.000 0.268 120 T C 0.648 175.477 174.700 0.215 0.000 1.033 120 T CA 1.971 64.100 62.100 0.049 0.000 1.152 120 T CB -0.379 68.417 68.868 -0.120 0.000 0.859 120 T HN 0.408 nan 8.240 nan 0.000 0.452 121 H N -0.275 118.817 119.070 0.038 0.000 2.528 121 H HA 0.409 4.965 4.556 0.000 0.000 0.282 121 H C 1.651 177.044 175.328 0.109 0.000 1.097 121 H CA -0.369 55.700 56.048 0.036 0.000 1.121 121 H CB -0.080 29.654 29.762 -0.046 0.000 1.590 121 H HN 0.444 nan 8.280 nan 0.000 0.553 122 E N 1.276 121.593 120.200 0.195 0.000 2.013 122 E HA -0.161 4.189 4.350 0.000 0.000 0.202 122 E C 0.563 177.225 176.600 0.104 0.000 1.018 122 E CA 1.229 57.703 56.400 0.122 0.000 0.834 122 E CB 0.092 29.838 29.700 0.078 0.000 0.770 122 E HN 0.103 nan 8.360 nan 0.000 0.459 123 Q N 0.200 120.055 119.800 0.092 0.000 3.004 123 Q HA 0.051 4.391 4.340 0.000 0.000 0.256 123 Q C -0.067 176.010 176.000 0.128 0.000 1.387 123 Q CA 0.661 56.509 55.803 0.074 0.000 0.962 123 Q CB -0.025 28.738 28.738 0.042 0.000 1.676 123 Q HN 0.606 nan 8.270 nan 0.000 0.568 124 H N -0.816 118.251 119.070 -0.005 0.000 1.829 124 H HA 0.068 4.624 4.556 0.000 0.000 0.124 124 H C 0.991 176.309 175.328 -0.017 0.000 1.194 124 H CA -0.065 55.967 56.048 -0.026 0.000 0.992 124 H CB 0.027 29.758 29.762 -0.052 0.000 0.533 124 H HN 0.305 nan 8.280 nan 0.000 0.242 125 L N 1.656 122.832 121.223 -0.079 0.000 2.079 125 L HA -0.125 4.215 4.340 0.000 0.000 0.210 125 L C 2.655 179.481 176.870 -0.073 0.000 1.081 125 L CA 1.130 55.888 54.840 -0.137 0.000 0.752 125 L CB -0.392 41.647 42.059 -0.033 0.000 0.896 125 L HN 0.275 nan 8.230 nan 0.000 0.433 126 R N 0.584 121.073 120.500 -0.018 0.000 2.083 126 R HA -0.149 4.191 4.340 0.000 0.000 0.237 126 R C 2.186 178.454 176.300 -0.054 0.000 1.137 126 R CA 1.388 57.471 56.100 -0.027 0.000 0.951 126 R CB -0.506 29.793 30.300 -0.002 0.000 0.851 126 R HN 0.437 nan 8.270 nan 0.000 0.434 127 K N 0.105 120.490 120.400 -0.025 0.000 2.155 127 K HA 0.021 4.341 4.320 0.000 0.000 0.203 127 K C 2.228 178.787 176.600 -0.069 0.000 1.052 127 K CA 1.213 57.481 56.287 -0.032 0.000 0.948 127 K CB 0.067 32.578 32.500 0.017 0.000 0.728 127 K HN 0.043 nan 8.250 nan 0.000 0.448 128 S N 1.234 116.881 115.700 -0.088 0.000 2.357 128 S HA -0.161 4.309 4.470 0.000 0.000 0.221 128 S C 1.887 176.388 174.600 -0.165 0.000 1.031 128 S CA 1.009 59.140 58.200 -0.115 0.000 0.982 128 S CB -0.120 62.995 63.200 -0.142 0.000 0.853 128 S HN 0.365 nan 8.310 nan 0.000 0.458 129 E N 1.734 121.824 120.200 -0.184 0.000 2.058 129 E HA -0.216 4.134 4.350 0.000 0.000 0.194 129 E C 2.184 178.538 176.600 -0.409 0.000 0.997 129 E CA 1.217 57.443 56.400 -0.289 0.000 0.801 129 E CB -0.311 29.262 29.700 -0.212 0.000 0.746 129 E HN 0.428 nan 8.360 nan 0.000 0.450 130 A N 1.405 124.053 122.820 -0.288 0.000 1.859 130 A HA -0.278 4.042 4.320 0.000 0.000 0.217 130 A C 2.182 179.611 177.584 -0.259 0.000 1.198 130 A CA 2.025 53.900 52.037 -0.269 0.000 0.629 130 A CB -0.753 18.151 19.000 -0.159 0.000 0.830 130 A HN 0.337 nan 8.150 nan 0.000 0.446 131 Q N -0.584 119.102 119.800 -0.191 0.000 2.045 131 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 131 Q C 2.407 178.290 176.000 -0.195 0.000 0.991 131 Q CA 1.948 57.660 55.803 -0.153 0.000 0.851 131 Q CB -1.056 27.617 28.738 -0.108 0.000 0.911 131 Q HN 0.694 nan 8.270 nan 0.000 0.418 132 A N 0.980 123.648 122.820 -0.254 0.000 2.076 132 A HA -0.170 4.150 4.320 0.000 0.000 0.220 132 A C 2.112 179.445 177.584 -0.418 0.000 1.160 132 A CA 1.355 53.217 52.037 -0.293 0.000 0.653 132 A CB -0.233 18.573 19.000 -0.323 0.000 0.801 132 A HN 0.085 nan 8.150 nan 0.000 0.455 133 K N -0.072 120.006 120.400 -0.538 0.000 2.098 133 K HA -0.046 4.274 4.320 0.000 0.000 0.203 133 K C 2.060 178.516 176.600 -0.240 0.000 1.051 133 K CA 1.222 57.170 56.287 -0.563 0.000 0.957 133 K CB -0.216 31.876 32.500 -0.681 0.000 0.738 133 K HN 0.562 nan 8.250 nan 0.000 0.447 134 K N 1.264 121.549 120.400 -0.192 0.000 2.097 134 K HA -0.106 4.214 4.320 0.000 0.000 0.206 134 K C 0.344 176.898 176.600 -0.077 0.000 1.049 134 K CA 1.060 57.283 56.287 -0.107 0.000 0.933 134 K CB 0.148 32.591 32.500 -0.094 0.000 0.717 134 K HN 0.176 nan 8.250 nan 0.000 0.442 135 E N 0.142 120.286 120.200 -0.093 0.000 2.405 135 E HA 0.060 4.410 4.350 0.000 0.000 0.253 135 E C 0.017 176.596 176.600 -0.035 0.000 1.257 135 E CA -0.224 56.142 56.400 -0.057 0.000 0.960 135 E CB 0.641 30.303 29.700 -0.064 0.000 1.077 135 E HN -0.041 nan 8.360 nan 0.000 0.512 136 K N 1.067 121.469 120.400 0.002 0.000 2.861 136 K HA 0.282 4.602 4.320 0.000 0.000 0.210 136 K C -0.348 176.291 176.600 0.065 0.000 1.112 136 K CA -0.206 56.110 56.287 0.049 0.000 1.076 136 K CB -0.147 32.384 32.500 0.052 0.000 0.853 136 K HN 0.408 nan 8.250 nan 0.000 0.463 137 L N 1.932 123.175 121.223 0.034 0.000 2.513 137 L HA -0.104 4.236 4.340 0.000 0.000 0.272 137 L C 1.160 178.025 176.870 -0.007 0.000 1.187 137 L CA 0.405 55.255 54.840 0.016 0.000 0.895 137 L CB 0.075 42.114 42.059 -0.034 0.000 1.147 137 L HN 0.426 nan 8.230 nan 0.000 0.483 138 N N 2.507 121.168 118.700 -0.064 0.000 1.742 138 N HA -0.394 4.346 4.740 0.000 0.000 0.145 138 N C 1.259 176.269 175.510 -0.833 0.000 0.356 138 N CA 2.651 55.494 53.050 -0.345 0.000 1.291 138 N CB -0.697 37.501 38.487 -0.481 0.000 1.350 138 N HN 0.613 nan 8.380 nan 0.000 0.415 139 I N -0.338 119.618 120.570 -1.022 0.000 2.423 139 I HA -0.200 3.970 4.170 0.000 0.000 0.254 139 I C 0.329 176.141 176.117 -0.508 0.000 1.151 139 I CA 1.100 61.918 61.300 -0.803 0.000 1.421 139 I CB -0.207 37.431 38.000 -0.603 0.000 1.079 139 I HN 0.333 nan 8.210 nan 0.000 0.431 140 W N 1.380 122.553 121.300 -0.211 0.000 1.906 140 W HA 0.362 5.022 4.660 0.000 0.000 0.311 140 W C 0.386 176.872 176.519 -0.054 0.000 0.785 140 W CA -0.444 56.842 57.345 -0.099 0.000 1.899 140 W CB -0.244 29.160 29.460 -0.093 0.000 2.111 140 W HN -0.109 nan 8.180 nan 0.000 0.352 141 S N 0.000 115.762 115.700 0.103 0.000 2.498 141 S HA 0.000 4.470 4.470 0.000 0.000 0.327 141 S CA 0.000 58.259 58.200 0.099 0.000 1.107 141 S CB 0.000 63.266 63.200 0.111 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517