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 3gpr_1_C DATA FIRST_RESID 3002 DATA SEQUENCE FNcLPGWSAY DQHcYQAFNE PKTWDEAERF cTEQAKRGHL VSIGSDGEAD DATA SEQUENCE FVAQLVTNNI KRPELYVWIG LRDRRKEQQC SSEWSMSASI IYVNWNTGES DATA SEQUENCE QMcQGLARWT GFRKWDYSDc QAKNPFVcKF SSEC 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 3002 F HA 0.000 nan 4.527 nan 0.000 0.279 3002 F C 0.000 175.787 175.800 -0.021 0.000 0.967 3002 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 3002 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 3003 N N 1.512 120.332 118.700 0.199 0.000 2.408 3003 N HA -0.166 4.574 4.740 -0.000 0.000 0.293 3003 N C -0.577 174.949 175.510 0.027 0.000 1.433 3003 N CA 0.501 53.613 53.050 0.103 0.000 0.637 3003 N CB -0.621 37.915 38.487 0.083 0.000 0.941 3003 N HN 0.730 nan 8.380 nan 0.000 0.499 3004 c N 2.912 121.528 118.600 0.027 0.000 2.779 3004 c HA 0.265 4.835 4.570 -0.000 0.000 0.334 3004 c C 1.946 175.959 174.090 -0.128 0.000 1.406 3004 c CA -0.577 55.719 56.329 -0.055 0.000 2.281 3004 c CB -0.160 42.397 42.510 0.077 0.000 2.437 3004 c HN 0.571 nan 8.230 nan 0.000 0.748 3005 L N 2.756 123.750 121.223 -0.382 0.000 2.472 3005 L HA 0.251 4.591 4.340 -0.000 0.000 0.260 3005 L C -1.727 175.138 176.870 -0.008 0.000 1.209 3005 L CA -1.118 53.483 54.840 -0.397 0.000 0.817 3005 L CB -0.133 41.350 42.059 -0.961 0.000 1.106 3005 L HN 0.488 nan 8.230 nan 0.000 0.479 3006 P HA 0.024 nan 4.420 nan 0.000 0.265 3006 P C 0.482 177.979 177.300 0.328 0.000 1.222 3006 P CA 0.553 63.756 63.100 0.171 0.000 0.767 3006 P CB 0.671 32.431 31.700 0.100 0.000 0.801 3007 G N 2.089 111.048 108.800 0.265 0.000 2.134 3007 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 3007 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 3007 G C -0.890 174.063 174.900 0.087 0.000 0.993 3007 G CA -0.747 44.444 45.100 0.151 0.000 0.669 3007 G HN 0.392 nan 8.290 nan 0.000 0.519 3008 W N 1.649 122.941 121.300 -0.014 0.000 2.393 3008 W HA 0.709 5.371 4.660 0.003 0.000 0.315 3008 W C 0.468 177.021 176.519 0.056 0.000 1.009 3008 W CA -0.877 56.468 57.345 -0.000 0.000 1.313 3008 W CB 1.143 30.589 29.460 -0.022 0.000 1.269 3008 W HN 0.161 nan 8.180 nan 0.000 0.420 3009 S N 1.903 117.729 115.700 0.210 0.000 2.585 3009 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 3009 S C 0.264 175.073 174.600 0.349 0.000 1.339 3009 S CA -0.207 58.113 58.200 0.200 0.000 1.028 3009 S CB 1.042 64.277 63.200 0.058 0.000 0.906 3009 S HN 0.549 nan 8.310 nan 0.000 0.528 3010 A N 0.509 123.555 122.820 0.376 0.000 2.567 3010 A HA 0.736 5.056 4.320 -0.000 0.000 0.289 3010 A C -0.726 177.193 177.584 0.558 0.000 1.177 3010 A CA -0.516 51.820 52.037 0.498 0.000 0.694 3010 A CB 0.526 19.742 19.000 0.359 0.000 1.292 3010 A HN 0.794 nan 8.150 nan 0.000 0.425 3011 Y N -1.245 119.230 120.300 0.291 0.000 2.817 3011 Y HA 0.280 4.830 4.550 -0.001 0.000 0.257 3011 Y C 1.151 177.073 175.900 0.035 0.000 1.055 3011 Y CA 1.691 59.801 58.100 0.016 0.000 1.319 3011 Y CB 0.835 39.021 38.460 -0.457 0.000 1.481 3011 Y HN 0.680 nan 8.280 nan 0.000 0.471 3012 D N -1.751 118.634 120.400 -0.025 0.000 2.618 3012 D HA 0.073 4.713 4.640 -0.000 0.000 0.278 3012 D C 1.009 177.315 176.300 0.010 0.000 1.203 3012 D CA 0.684 54.612 54.000 -0.121 0.000 1.073 3012 D CB 0.802 41.493 40.800 -0.182 0.000 1.632 3012 D HN 0.459 nan 8.370 nan 0.000 0.473 3013 Q N -0.992 118.895 119.800 0.144 0.000 2.063 3013 Q HA 0.111 4.451 4.340 -0.000 0.000 0.234 3013 Q C -0.560 175.454 176.000 0.024 0.000 0.748 3013 Q CA -0.169 55.618 55.803 -0.026 0.000 0.915 3013 Q CB 1.476 30.119 28.738 -0.159 0.000 1.188 3013 Q HN 0.165 nan 8.270 nan 0.000 0.456 3014 H N -0.077 119.098 119.070 0.175 0.000 2.620 3014 H HA 0.273 4.830 4.556 0.001 0.000 0.313 3014 H C -0.571 174.982 175.328 0.374 0.000 1.075 3014 H CA -0.438 55.754 56.048 0.240 0.000 1.397 3014 H CB 0.689 30.659 29.762 0.346 0.000 1.446 3014 H HN 0.122 nan 8.280 nan 0.000 0.493 3015 c N 4.023 122.824 118.600 0.335 0.000 2.358 3015 c HA 0.516 5.086 4.570 -0.000 0.000 0.342 3015 c C -0.443 173.877 174.090 0.383 0.000 1.234 3015 c CA -0.694 55.900 56.329 0.441 0.000 1.969 3015 c CB -0.814 41.895 42.510 0.331 0.000 2.346 3015 c HN 0.681 nan 8.230 nan 0.000 0.525 3016 Y N 0.583 121.104 120.300 0.367 0.000 2.576 3016 Y HA 0.698 5.249 4.550 0.001 0.000 0.346 3016 Y C -0.024 175.806 175.900 -0.117 0.000 1.018 3016 Y CA -0.811 57.391 58.100 0.170 0.000 1.050 3016 Y CB 1.328 39.835 38.460 0.079 0.000 1.280 3016 Y HN 0.672 nan 8.280 nan 0.000 0.474 3017 Q N 1.230 120.873 119.800 -0.262 0.000 2.507 3017 Q HA 0.673 5.013 4.340 -0.000 0.000 0.248 3017 Q C -2.123 173.381 176.000 -0.827 0.000 0.941 3017 Q CA -0.527 54.844 55.803 -0.720 0.000 1.003 3017 Q CB 1.480 29.287 28.738 -1.552 0.000 1.517 3017 Q HN 0.884 nan 8.270 nan 0.000 0.443 3018 A N 3.864 126.293 122.820 -0.651 0.000 2.260 3018 A HA 0.725 5.045 4.320 -0.000 0.000 0.314 3018 A C -1.024 176.184 177.584 -0.626 0.000 1.257 3018 A CA -0.323 51.348 52.037 -0.610 0.000 0.871 3018 A CB 0.178 18.973 19.000 -0.342 0.000 1.166 3018 A HN 0.532 nan 8.150 nan 0.000 0.522 3019 F N 0.878 120.563 119.950 -0.440 0.000 2.352 3019 F HA 0.287 4.814 4.527 -0.001 0.000 0.304 3019 F C 1.140 176.776 175.800 -0.273 0.000 1.215 3019 F CA -0.253 57.539 58.000 -0.347 0.000 1.121 3019 F CB 0.792 39.560 39.000 -0.387 0.000 1.329 3019 F HN 0.595 nan 8.300 nan 0.000 0.528 3020 N N -0.788 117.933 118.700 0.035 0.000 2.204 3020 N HA 0.113 4.853 4.740 -0.000 0.000 0.219 3020 N C -1.194 174.285 175.510 -0.051 0.000 1.151 3020 N CA -0.059 52.968 53.050 -0.038 0.000 0.867 3020 N CB 0.258 38.723 38.487 -0.036 0.000 1.043 3020 N HN 0.485 nan 8.380 nan 0.000 0.516 3021 E N 1.713 121.879 120.200 -0.057 0.000 2.102 3021 E HA 0.221 4.570 4.350 -0.000 0.000 0.263 3021 E C -2.521 174.052 176.600 -0.045 0.000 0.894 3021 E CA -1.901 54.447 56.400 -0.086 0.000 0.746 3021 E CB 1.712 31.316 29.700 -0.161 0.000 1.129 3021 E HN 0.080 nan 8.360 nan 0.000 0.416 3022 P HA 0.174 nan 4.420 nan 0.000 0.284 3022 P C -0.874 176.408 177.300 -0.030 0.000 1.343 3022 P CA -0.446 62.636 63.100 -0.030 0.000 0.826 3022 P CB 1.001 32.651 31.700 -0.083 0.000 0.956 3023 K N 1.124 121.520 120.400 -0.007 0.000 2.642 3023 K HA 0.506 4.826 4.320 -0.000 0.000 0.273 3023 K C 1.228 177.860 176.600 0.054 0.000 1.029 3023 K CA -0.560 55.713 56.287 -0.023 0.000 1.071 3023 K CB -0.508 31.938 32.500 -0.090 0.000 1.451 3023 K HN 0.204 nan 8.250 nan 0.000 0.559 3024 T N -1.868 112.743 114.554 0.095 0.000 3.768 3024 T HA 0.033 4.383 4.350 -0.000 0.000 0.372 3024 T C 0.427 175.368 174.700 0.400 0.000 1.243 3024 T CA 0.148 62.398 62.100 0.249 0.000 0.944 3024 T CB -0.088 68.880 68.868 0.167 0.000 1.883 3024 T HN 0.522 nan 8.240 nan 0.000 0.541 3025 W N -0.125 121.260 121.300 0.140 0.000 2.633 3025 W HA 0.158 4.819 4.660 0.001 0.000 0.295 3025 W C 2.097 178.583 176.519 -0.054 0.000 1.133 3025 W CA 1.206 58.537 57.345 -0.023 0.000 1.490 3025 W CB -0.448 28.817 29.460 -0.324 0.000 1.127 3025 W HN 0.757 nan 8.180 nan 0.000 0.538 3026 D N 0.439 120.991 120.400 0.253 0.000 2.116 3026 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 3026 D C 1.835 178.078 176.300 -0.094 0.000 0.998 3026 D CA 2.288 56.348 54.000 0.101 0.000 0.836 3026 D CB -0.516 40.382 40.800 0.164 0.000 0.951 3026 D HN 0.317 nan 8.370 nan 0.000 0.449 3027 E N 0.395 120.559 120.200 -0.059 0.000 2.085 3027 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 3027 E C 2.134 178.624 176.600 -0.183 0.000 0.994 3027 E CA 1.022 57.373 56.400 -0.082 0.000 0.801 3027 E CB -0.157 29.498 29.700 -0.076 0.000 0.743 3027 E HN 0.290 nan 8.360 nan 0.000 0.453 3028 A N 1.544 124.107 122.820 -0.428 0.000 1.845 3028 A HA -0.272 4.047 4.320 -0.000 0.000 0.215 3028 A C 2.148 179.372 177.584 -0.600 0.000 1.195 3028 A CA 1.882 53.306 52.037 -1.022 0.000 0.616 3028 A CB -0.542 17.624 19.000 -1.390 0.000 0.832 3028 A HN 0.192 nan 8.150 nan 0.000 0.443 3029 E N 0.122 119.955 120.200 -0.612 0.000 2.038 3029 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 3029 E C 2.093 178.574 176.600 -0.198 0.000 1.000 3029 E CA 1.734 57.859 56.400 -0.459 0.000 0.803 3029 E CB -0.338 28.902 29.700 -0.768 0.000 0.750 3029 E HN 0.502 nan 8.360 nan 0.000 0.448 3030 R N -1.142 119.267 120.500 -0.152 0.000 2.357 3030 R HA -0.078 4.262 4.340 -0.000 0.000 0.202 3030 R C 1.460 177.825 176.300 0.108 0.000 1.047 3030 R CA 0.569 56.648 56.100 -0.035 0.000 1.034 3030 R CB -0.322 29.969 30.300 -0.014 0.000 0.875 3030 R HN 0.253 nan 8.270 nan 0.000 0.473 3031 F N -0.884 119.063 119.950 -0.007 0.000 2.274 3031 F HA -0.015 4.514 4.527 0.003 0.000 0.288 3031 F C 1.951 177.890 175.800 0.232 0.000 1.069 3031 F CA 0.531 58.593 58.000 0.103 0.000 1.343 3031 F CB -0.480 38.626 39.000 0.176 0.000 1.089 3031 F HN -0.001 nan 8.300 nan 0.000 0.517 3032 c N 0.522 119.324 118.600 0.337 0.000 2.413 3032 c HA -0.204 4.365 4.570 -0.000 0.000 0.276 3032 c C 2.903 177.211 174.090 0.363 0.000 1.248 3032 c CA 1.852 58.440 56.329 0.432 0.000 1.742 3032 c CB -1.725 41.030 42.510 0.409 0.000 2.017 3032 c HN 0.682 nan 8.230 nan 0.000 0.481 3033 T N -0.016 114.642 114.554 0.173 0.000 2.849 3033 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 3033 T C 0.885 175.661 174.700 0.126 0.000 1.066 3033 T CA 1.369 63.559 62.100 0.150 0.000 1.130 3033 T CB -0.595 68.297 68.868 0.040 0.000 0.864 3033 T HN 0.694 nan 8.240 nan 0.000 0.481 3034 E N 1.683 121.912 120.200 0.048 0.000 2.422 3034 E HA 0.188 4.538 4.350 -0.000 0.000 0.267 3034 E C 0.143 176.707 176.600 -0.060 0.000 1.466 3034 E CA -0.297 56.095 56.400 -0.012 0.000 1.767 3034 E CB 0.132 29.809 29.700 -0.039 0.000 1.471 3034 E HN 0.516 nan 8.360 nan 0.000 0.446 3035 Q N -0.752 119.066 119.800 0.029 0.000 3.146 3035 Q HA 0.461 4.800 4.340 -0.000 0.000 0.318 3035 Q C 0.886 176.858 176.000 -0.045 0.000 0.992 3035 Q CA -0.474 55.320 55.803 -0.015 0.000 0.809 3035 Q CB 0.308 29.071 28.738 0.040 0.000 1.490 3035 Q HN 0.175 nan 8.270 nan 0.000 0.493 3036 A N 0.958 123.682 122.820 -0.160 0.000 1.830 3036 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 3036 A C 1.030 178.528 177.584 -0.144 0.000 1.218 3036 A CA 1.334 53.258 52.037 -0.187 0.000 0.628 3036 A CB -0.431 18.383 19.000 -0.311 0.000 0.860 3036 A HN 0.364 nan 8.150 nan 0.000 0.454 3037 K N 0.006 120.250 120.400 -0.260 0.000 2.230 3037 K HA 0.117 4.437 4.320 -0.000 0.000 0.253 3037 K C 0.001 176.761 176.600 0.266 0.000 1.008 3037 K CA -0.120 56.138 56.287 -0.047 0.000 0.910 3037 K CB 0.376 32.817 32.500 -0.099 0.000 0.994 3037 K HN 0.401 nan 8.250 nan 0.000 0.495 3038 R N 1.059 121.714 120.500 0.259 0.000 2.369 3038 R HA 0.347 4.687 4.340 -0.000 0.000 0.310 3038 R C -0.424 175.949 176.300 0.122 0.000 1.141 3038 R CA -0.234 56.002 56.100 0.225 0.000 1.116 3038 R CB 0.004 30.366 30.300 0.103 0.000 1.135 3038 R HN 0.718 nan 8.270 nan 0.000 0.529 3039 G N 1.367 110.138 108.800 -0.048 0.000 2.766 3039 G HA2 0.370 4.330 3.960 -0.000 0.000 0.288 3039 G HA3 0.370 4.330 3.960 -0.000 0.000 0.288 3039 G C -1.268 173.388 174.900 -0.406 0.000 1.408 3039 G CA -0.541 44.198 45.100 -0.602 0.000 0.852 3039 G HN 0.575 nan 8.290 nan 0.000 0.487 3040 H N -1.372 117.395 119.070 -0.504 0.000 2.960 3040 H HA 0.487 5.042 4.556 -0.002 0.000 0.302 3040 H C 0.316 175.505 175.328 -0.231 0.000 1.515 3040 H CA -1.069 54.816 56.048 -0.273 0.000 1.431 3040 H CB 1.419 31.101 29.762 -0.134 0.000 1.890 3040 H HN 0.184 nan 8.280 nan 0.000 0.762 3041 L N 0.973 122.232 121.223 0.060 0.000 2.472 3041 L HA -0.052 4.287 4.340 -0.000 0.000 0.273 3041 L C 0.568 177.479 176.870 0.067 0.000 1.254 3041 L CA -0.052 54.841 54.840 0.088 0.000 0.823 3041 L CB 0.200 42.288 42.059 0.048 0.000 1.096 3041 L HN 0.257 nan 8.230 nan 0.000 0.521 3042 V N 1.398 121.378 119.914 0.111 0.000 2.673 3042 V HA 0.089 4.209 4.120 -0.000 0.000 0.303 3042 V C 0.301 176.468 176.094 0.122 0.000 1.046 3042 V CA 0.114 62.483 62.300 0.114 0.000 1.126 3042 V CB 1.138 33.078 31.823 0.195 0.000 0.934 3042 V HN 0.817 nan 8.190 nan 0.000 0.487 3043 S N 7.019 122.807 115.700 0.146 0.000 2.561 3043 S HA 0.629 5.098 4.470 -0.000 0.000 0.303 3043 S C -0.802 173.926 174.600 0.212 0.000 1.110 3043 S CA -0.781 57.515 58.200 0.161 0.000 1.034 3043 S CB 1.385 64.667 63.200 0.136 0.000 1.010 3043 S HN 0.616 nan 8.310 nan 0.000 0.482 3044 I N 3.494 124.212 120.570 0.245 0.000 2.313 3044 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 3044 I C 0.986 177.277 176.117 0.290 0.000 1.091 3044 I CA -0.511 60.971 61.300 0.303 0.000 1.216 3044 I CB 0.832 39.101 38.000 0.448 0.000 1.434 3044 I HN 1.019 nan 8.210 nan 0.000 0.487 3045 G N 3.143 112.054 108.800 0.184 0.000 3.690 3045 G HA2 0.234 4.194 3.960 -0.000 0.000 0.283 3045 G HA3 0.234 4.194 3.960 -0.000 0.000 0.283 3045 G C 0.041 174.990 174.900 0.082 0.000 1.057 3045 G CA 0.011 45.190 45.100 0.132 0.000 0.821 3045 G HN 0.482 nan 8.290 nan 0.000 0.526 3046 S N -0.594 115.154 115.700 0.079 0.000 2.548 3046 S HA 0.223 4.693 4.470 -0.000 0.000 0.278 3046 S C 0.076 174.696 174.600 0.032 0.000 1.150 3046 S CA -0.437 57.781 58.200 0.030 0.000 0.907 3046 S CB 1.616 64.808 63.200 -0.014 0.000 1.108 3046 S HN 0.049 nan 8.310 nan 0.000 0.459 3047 D N 3.674 124.082 120.400 0.014 0.000 2.117 3047 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 3047 D C 1.523 177.816 176.300 -0.012 0.000 0.987 3047 D CA 1.599 55.608 54.000 0.014 0.000 0.829 3047 D CB -0.254 40.540 40.800 -0.010 0.000 0.961 3047 D HN 0.758 nan 8.370 nan 0.000 0.460 3048 G N 0.263 109.026 108.800 -0.061 0.000 3.155 3048 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 3048 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 3048 G C 1.094 175.841 174.900 -0.254 0.000 1.196 3048 G CA 0.120 45.139 45.100 -0.136 0.000 0.846 3048 G HN 0.393 nan 8.290 nan 0.000 0.516 3049 E N -1.403 118.719 120.200 -0.130 0.000 2.603 3049 E HA 0.307 4.657 4.350 -0.000 0.000 0.218 3049 E C 2.144 178.792 176.600 0.080 0.000 0.878 3049 E CA 0.503 56.834 56.400 -0.115 0.000 1.348 3049 E CB 0.129 29.755 29.700 -0.124 0.000 1.318 3049 E HN 0.184 nan 8.360 nan 0.000 0.673 3050 A N 1.753 124.637 122.820 0.107 0.000 1.824 3050 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 3050 A C 2.005 179.678 177.584 0.149 0.000 1.209 3050 A CA 1.832 53.977 52.037 0.180 0.000 0.614 3050 A CB -0.834 18.308 19.000 0.238 0.000 0.852 3050 A HN 0.379 nan 8.150 nan 0.000 0.447 3051 D N -1.395 119.089 120.400 0.141 0.000 2.263 3051 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 3051 D C 1.647 177.988 176.300 0.069 0.000 0.971 3051 D CA 1.034 55.104 54.000 0.116 0.000 0.867 3051 D CB -0.193 40.680 40.800 0.120 0.000 0.929 3051 D HN 0.309 nan 8.370 nan 0.000 0.492 3052 F N 1.077 120.964 119.950 -0.104 0.000 2.154 3052 F HA -0.236 4.290 4.527 -0.001 0.000 0.301 3052 F C 2.020 177.698 175.800 -0.202 0.000 1.087 3052 F CA 1.152 59.040 58.000 -0.186 0.000 1.274 3052 F CB -0.351 38.461 39.000 -0.314 0.000 1.009 3052 F HN -0.137 nan 8.300 nan 0.000 0.485 3053 V N 0.038 119.796 119.914 -0.260 0.000 2.488 3053 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 3053 V C 2.725 178.697 176.094 -0.203 0.000 1.046 3053 V CA 1.250 63.355 62.300 -0.325 0.000 1.053 3053 V CB -1.415 30.342 31.823 -0.111 0.000 0.679 3053 V HN 0.435 nan 8.190 nan 0.000 0.458 3054 A N -0.153 122.610 122.820 -0.095 0.000 1.917 3054 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 3054 A C 2.197 179.731 177.584 -0.083 0.000 1.182 3054 A CA 2.199 54.207 52.037 -0.047 0.000 0.633 3054 A CB -0.452 18.564 19.000 0.027 0.000 0.819 3054 A HN 0.638 nan 8.150 nan 0.000 0.448 3055 Q N -0.946 118.783 119.800 -0.118 0.000 2.083 3055 Q HA -0.002 4.337 4.340 -0.000 0.000 0.198 3055 Q C 2.203 178.095 176.000 -0.180 0.000 0.969 3055 Q CA 1.149 56.879 55.803 -0.120 0.000 0.838 3055 Q CB -0.275 28.402 28.738 -0.102 0.000 0.900 3055 Q HN 0.723 nan 8.270 nan 0.000 0.436 3056 L N 0.505 121.548 121.223 -0.301 0.000 2.017 3056 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 3056 L C 2.181 178.925 176.870 -0.210 0.000 1.073 3056 L CA 1.026 55.679 54.840 -0.312 0.000 0.745 3056 L CB -0.173 41.599 42.059 -0.478 0.000 0.894 3056 L HN 0.056 nan 8.230 nan 0.000 0.432 3057 V N 0.139 119.942 119.914 -0.185 0.000 2.237 3057 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 3057 V C 2.777 178.800 176.094 -0.119 0.000 1.046 3057 V CA 2.379 64.591 62.300 -0.146 0.000 1.007 3057 V CB -1.405 30.349 31.823 -0.115 0.000 0.638 3057 V HN 0.751 nan 8.190 nan 0.000 0.445 3058 T N -0.997 113.499 114.554 -0.096 0.000 2.737 3058 T HA -0.316 4.034 4.350 -0.000 0.000 0.269 3058 T C 1.797 176.452 174.700 -0.076 0.000 1.040 3058 T CA 1.840 63.896 62.100 -0.074 0.000 1.142 3058 T CB -0.783 68.053 68.868 -0.052 0.000 0.861 3058 T HN 0.464 nan 8.240 nan 0.000 0.456 3059 N N 1.975 120.623 118.700 -0.087 0.000 2.519 3059 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 3059 N C 0.863 176.324 175.510 -0.080 0.000 1.062 3059 N CA 1.161 54.164 53.050 -0.078 0.000 0.910 3059 N CB -0.262 38.172 38.487 -0.088 0.000 0.958 3059 N HN 0.583 nan 8.380 nan 0.000 0.445 3060 N N -0.639 118.004 118.700 -0.096 0.000 2.445 3060 N HA 0.106 4.846 4.740 -0.000 0.000 0.204 3060 N C 0.885 176.339 175.510 -0.093 0.000 1.098 3060 N CA 0.083 53.073 53.050 -0.099 0.000 0.859 3060 N CB 0.178 38.587 38.487 -0.130 0.000 1.249 3060 N HN 0.234 nan 8.380 nan 0.000 0.462 3061 I N -1.472 119.041 120.570 -0.095 0.000 3.806 3061 I HA 0.360 4.530 4.170 -0.000 0.000 0.321 3061 I C 0.006 176.077 176.117 -0.076 0.000 1.315 3061 I CA -0.072 61.174 61.300 -0.090 0.000 1.148 3061 I CB -0.082 37.859 38.000 -0.099 0.000 1.028 3061 I HN -0.168 nan 8.210 nan 0.000 0.415 3062 K N 1.135 121.495 120.400 -0.066 0.000 3.587 3062 K HA -0.267 4.052 4.320 -0.000 0.000 0.294 3062 K C 0.791 177.361 176.600 -0.049 0.000 1.279 3062 K CA 1.169 57.423 56.287 -0.055 0.000 1.004 3062 K CB -1.767 30.700 32.500 -0.055 0.000 1.276 3062 K HN 0.706 nan 8.250 nan 0.000 0.459 3063 R N -2.081 118.387 120.500 -0.053 0.000 3.728 3063 R HA -0.141 4.199 4.340 -0.000 0.000 0.478 3063 R C -1.354 174.923 176.300 -0.039 0.000 0.932 3063 R CA 1.172 57.246 56.100 -0.042 0.000 1.317 3063 R CB -2.158 28.123 30.300 -0.031 0.000 1.987 3063 R HN 0.422 nan 8.270 nan 0.000 0.509 3064 P HA -0.018 nan 4.420 nan 0.000 0.342 3064 P C -0.434 176.828 177.300 -0.063 0.000 1.397 3064 P CA 0.107 63.172 63.100 -0.057 0.000 0.838 3064 P CB 0.164 31.821 31.700 -0.072 0.000 2.030 3065 E N -0.229 119.915 120.200 -0.093 0.000 2.277 3065 E HA 0.650 5.000 4.350 -0.000 0.000 0.274 3065 E C -0.687 175.837 176.600 -0.127 0.000 1.022 3065 E CA -0.890 55.445 56.400 -0.108 0.000 0.853 3065 E CB 1.296 30.891 29.700 -0.175 0.000 1.086 3065 E HN 0.352 nan 8.360 nan 0.000 0.397 3066 L N 2.536 123.725 121.223 -0.056 0.000 2.643 3066 L HA 0.347 4.686 4.340 -0.000 0.000 0.256 3066 L C -1.846 175.135 176.870 0.185 0.000 0.931 3066 L CA -0.599 54.198 54.840 -0.072 0.000 0.895 3066 L CB 1.780 43.786 42.059 -0.088 0.000 1.430 3066 L HN 0.748 nan 8.230 nan 0.000 0.419 3067 Y N 3.666 123.865 120.300 -0.168 0.000 2.341 3067 Y HA 0.643 5.193 4.550 -0.001 0.000 0.337 3067 Y C -0.201 175.525 175.900 -0.290 0.000 1.014 3067 Y CA -1.281 56.723 58.100 -0.160 0.000 1.111 3067 Y CB 2.172 40.549 38.460 -0.138 0.000 1.194 3067 Y HN 0.203 nan 8.280 nan 0.000 0.462 3068 V N 2.554 122.470 119.914 0.003 0.000 2.680 3068 V HA 0.242 4.362 4.120 -0.000 0.000 0.309 3068 V C -0.851 175.407 176.094 0.273 0.000 1.052 3068 V CA -1.269 61.014 62.300 -0.028 0.000 0.908 3068 V CB 1.964 33.804 31.823 0.028 0.000 1.001 3068 V HN 0.762 nan 8.190 nan 0.000 0.431 3069 W N 4.977 126.345 121.300 0.113 0.000 2.437 3069 W HA 0.305 4.964 4.660 -0.001 0.000 0.312 3069 W C 1.161 177.700 176.519 0.032 0.000 1.242 3069 W CA -0.943 56.446 57.345 0.073 0.000 1.340 3069 W CB 0.957 30.368 29.460 -0.082 0.000 1.327 3069 W HN 0.576 nan 8.180 nan 0.000 0.476 3070 I N 1.794 122.525 120.570 0.269 0.000 3.686 3070 I HA 0.204 4.374 4.170 -0.000 0.000 0.308 3070 I C 1.119 177.326 176.117 0.151 0.000 1.254 3070 I CA 0.285 61.637 61.300 0.087 0.000 1.175 3070 I CB -1.316 36.566 38.000 -0.196 0.000 1.009 3070 I HN 0.763 nan 8.210 nan 0.000 0.459 3071 G N 2.375 111.307 108.800 0.219 0.000 2.314 3071 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 3071 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 3071 G C -0.165 174.975 174.900 0.400 0.000 1.059 3071 G CA 0.243 45.486 45.100 0.237 0.000 0.982 3071 G HN 0.515 nan 8.290 nan 0.000 0.505 3072 L N 0.247 121.731 121.223 0.434 0.000 2.356 3072 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 3072 L C 0.755 177.653 176.870 0.047 0.000 1.029 3072 L CA -0.721 54.266 54.840 0.244 0.000 0.897 3072 L CB 1.235 43.411 42.059 0.194 0.000 1.256 3072 L HN 0.302 nan 8.230 nan 0.000 0.444 3073 R N 2.218 122.703 120.500 -0.025 0.000 2.229 3073 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 3073 R C -1.390 174.781 176.300 -0.214 0.000 0.989 3073 R CA -0.364 55.491 56.100 -0.409 0.000 0.842 3073 R CB 1.208 31.130 30.300 -0.629 0.000 1.119 3073 R HN 0.458 nan 8.270 nan 0.000 0.456 3074 D N 3.899 124.155 120.400 -0.239 0.000 2.763 3074 D HA 0.213 4.853 4.640 -0.000 0.000 0.235 3074 D C -0.606 175.575 176.300 -0.198 0.000 1.334 3074 D CA -0.603 53.299 54.000 -0.163 0.000 0.950 3074 D CB 1.015 41.753 40.800 -0.103 0.000 1.433 3074 D HN 0.677 nan 8.370 nan 0.000 0.580 3075 R N 2.253 122.633 120.500 -0.201 0.000 3.310 3075 R HA 0.675 5.015 4.340 -0.000 0.000 0.214 3075 R C 0.076 176.195 176.300 -0.301 0.000 1.680 3075 R CA -0.856 55.099 56.100 -0.242 0.000 0.927 3075 R CB 0.889 31.044 30.300 -0.241 0.000 2.186 3075 R HN 0.172 nan 8.270 nan 0.000 0.538 3076 R N -0.475 119.765 120.500 -0.434 0.000 2.592 3076 R HA 0.360 4.700 4.340 -0.000 0.000 0.439 3076 R C -0.670 175.193 176.300 -0.728 0.000 0.995 3076 R CA -0.157 55.477 56.100 -0.776 0.000 1.141 3076 R CB 0.988 30.515 30.300 -1.288 0.000 1.495 3076 R HN 0.389 nan 8.270 nan 0.000 0.579 3077 K N 0.387 120.563 120.400 -0.372 0.000 2.305 3077 K HA 0.319 4.638 4.320 -0.000 0.000 0.268 3077 K C -0.868 175.669 176.600 -0.106 0.000 1.034 3077 K CA -1.098 55.052 56.287 -0.228 0.000 0.879 3077 K CB 1.446 33.816 32.500 -0.217 0.000 1.506 3077 K HN -0.089 nan 8.250 nan 0.000 0.425 3078 E N 0.594 120.765 120.200 -0.048 0.000 9.128 3078 E HA -0.219 4.131 4.350 -0.000 0.000 0.466 3078 E C -0.759 175.851 176.600 0.017 0.000 1.362 3078 E CA 0.487 56.879 56.400 -0.013 0.000 2.366 3078 E CB -0.101 29.579 29.700 -0.032 0.000 1.025 3078 E HN 0.458 nan 8.360 nan 0.000 0.333 3079 Q N 1.100 120.919 119.800 0.032 0.000 2.292 3079 Q HA 0.009 4.349 4.340 -0.000 0.000 0.235 3079 Q C 0.291 176.314 176.000 0.038 0.000 0.910 3079 Q CA 0.530 56.363 55.803 0.050 0.000 0.952 3079 Q CB -0.146 28.623 28.738 0.051 0.000 1.089 3079 Q HN 0.384 nan 8.270 nan 0.000 0.431 3080 Q N -0.652 119.160 119.800 0.019 0.000 2.225 3080 Q HA 0.113 4.453 4.340 -0.000 0.000 0.222 3080 Q C 0.528 176.539 176.000 0.019 0.000 0.887 3080 Q CA 0.199 56.008 55.803 0.011 0.000 0.958 3080 Q CB -1.044 27.681 28.738 -0.022 0.000 1.058 3080 Q HN 0.535 nan 8.270 nan 0.000 0.459 3081 C N -1.435 117.890 119.300 0.042 0.000 0.178 3081 C HA -0.446 4.014 4.460 -0.000 0.000 0.017 3081 C C 1.664 176.681 174.990 0.045 0.000 0.173 3081 C CA 1.945 60.995 59.018 0.054 0.000 0.499 3081 C CB -1.558 26.211 27.740 0.048 0.000 3.212 3081 C HN 1.132 nan 8.230 nan 0.000 1.118 3082 S N -0.057 115.662 115.700 0.033 0.000 3.011 3082 S HA -0.268 4.202 4.470 -0.000 0.000 0.278 3082 S C -0.044 174.593 174.600 0.062 0.000 1.300 3082 S CA 2.415 60.630 58.200 0.025 0.000 1.248 3082 S CB -1.429 61.761 63.200 -0.017 0.000 1.517 3082 S HN 2.814 nan 8.310 nan 0.000 0.685 3083 S N -0.044 115.700 115.700 0.073 0.000 2.586 3083 S HA 0.510 4.980 4.470 -0.000 0.000 0.296 3083 S C -1.359 173.271 174.600 0.050 0.000 1.120 3083 S CA 0.105 58.344 58.200 0.066 0.000 0.927 3083 S CB 1.255 64.559 63.200 0.172 0.000 1.114 3083 S HN 0.750 nan 8.310 nan 0.000 0.453 3084 E N 2.871 123.069 120.200 -0.004 0.000 2.433 3084 E HA 0.691 5.041 4.350 -0.000 0.000 0.273 3084 E C -1.247 175.344 176.600 -0.014 0.000 0.950 3084 E CA -1.090 55.359 56.400 0.081 0.000 0.796 3084 E CB 0.861 30.629 29.700 0.113 0.000 1.330 3084 E HN 0.444 nan 8.360 nan 0.000 0.455 3085 W N 0.422 121.733 121.300 0.019 0.000 2.390 3085 W HA 0.266 4.925 4.660 -0.001 0.000 0.362 3085 W C 1.608 178.130 176.519 0.005 0.000 1.206 3085 W CA -0.238 57.111 57.345 0.007 0.000 1.355 3085 W CB 1.147 30.614 29.460 0.012 0.000 1.278 3085 W HN 0.711 nan 8.180 nan 0.000 0.653 3086 S N 0.211 116.057 115.700 0.245 0.000 2.555 3086 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 3086 S C 0.883 175.559 174.600 0.126 0.000 0.978 3086 S CA 0.807 59.089 58.200 0.135 0.000 0.934 3086 S CB -0.657 62.601 63.200 0.098 0.000 0.766 3086 S HN 0.544 nan 8.310 nan 0.000 0.533 3087 M N -0.643 119.053 119.600 0.161 0.000 2.685 3087 M HA 0.560 5.040 4.480 -0.000 0.000 0.355 3087 M C 0.666 177.013 176.300 0.079 0.000 1.197 3087 M CA -0.025 55.329 55.300 0.091 0.000 0.947 3087 M CB 0.421 33.053 32.600 0.054 0.000 1.346 3087 M HN 0.115 nan 8.290 nan 0.000 0.516 3088 S N 0.662 116.430 115.700 0.114 0.000 3.257 3088 S HA -0.209 4.261 4.470 -0.000 0.000 0.300 3088 S C 0.483 175.133 174.600 0.084 0.000 1.275 3088 S CA 0.758 59.017 58.200 0.099 0.000 1.023 3088 S CB -1.304 61.932 63.200 0.060 0.000 1.180 3088 S HN 1.019 nan 8.310 nan 0.000 0.660 3089 A N 2.014 124.874 122.820 0.065 0.000 2.476 3089 A HA 0.508 4.828 4.320 -0.000 0.000 0.275 3089 A C 0.806 178.400 177.584 0.017 0.000 1.133 3089 A CA 0.480 52.479 52.037 -0.064 0.000 0.797 3089 A CB -0.136 18.673 19.000 -0.319 0.000 1.081 3089 A HN 1.608 nan 8.150 nan 0.000 0.510 3090 S N 3.521 119.241 115.700 0.034 0.000 2.558 3090 S HA 0.192 4.662 4.470 -0.000 0.000 0.291 3090 S C 0.364 175.039 174.600 0.126 0.000 1.306 3090 S CA -0.559 57.698 58.200 0.095 0.000 1.056 3090 S CB 0.159 63.394 63.200 0.059 0.000 0.836 3090 S HN 0.476 nan 8.310 nan 0.000 0.504 3091 I N 3.421 124.128 120.570 0.227 0.000 2.664 3091 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 3091 I C 1.072 177.305 176.117 0.193 0.000 1.154 3091 I CA 0.300 61.780 61.300 0.301 0.000 1.402 3091 I CB -0.690 37.478 38.000 0.280 0.000 1.395 3091 I HN 0.904 nan 8.210 nan 0.000 0.545 3092 I N 4.012 124.699 120.570 0.196 0.000 4.620 3092 I HA 0.298 4.468 4.170 -0.000 0.000 0.347 3092 I C -0.706 175.570 176.117 0.265 0.000 1.302 3092 I CA -0.373 61.023 61.300 0.160 0.000 1.277 3092 I CB 0.766 38.813 38.000 0.079 0.000 1.566 3092 I HN 0.359 nan 8.210 nan 0.000 0.547 3093 Y N 2.846 123.233 120.300 0.145 0.000 2.246 3093 Y HA 0.564 5.114 4.550 -0.001 0.000 0.315 3093 Y C -1.753 174.317 175.900 0.283 0.000 1.251 3093 Y CA -1.323 56.871 58.100 0.157 0.000 1.212 3093 Y CB 1.283 39.789 38.460 0.077 0.000 1.277 3093 Y HN 0.091 nan 8.280 nan 0.000 0.398 3094 V N 2.343 122.147 119.914 -0.183 0.000 3.012 3094 V HA 0.682 4.801 4.120 -0.000 0.000 0.307 3094 V C -1.560 174.452 176.094 -0.137 0.000 1.166 3094 V CA -0.904 61.356 62.300 -0.068 0.000 0.974 3094 V CB 2.275 34.281 31.823 0.306 0.000 1.040 3094 V HN 0.777 nan 8.190 nan 0.000 0.428 3095 N N 2.484 121.109 118.700 -0.125 0.000 2.716 3095 N HA 0.479 5.219 4.740 -0.000 0.000 0.253 3095 N C -1.069 174.451 175.510 0.017 0.000 1.170 3095 N CA -0.347 52.677 53.050 -0.044 0.000 0.807 3095 N CB 0.616 39.032 38.487 -0.118 0.000 1.183 3095 N HN 0.778 nan 8.380 nan 0.000 0.524 3096 W N 1.099 122.340 121.300 -0.099 0.000 2.129 3096 W HA 0.323 4.983 4.660 0.000 0.000 0.349 3096 W C 1.650 178.133 176.519 -0.061 0.000 1.279 3096 W CA -0.512 56.784 57.345 -0.081 0.000 1.306 3096 W CB 0.441 29.854 29.460 -0.078 0.000 1.140 3096 W HN 0.473 nan 8.180 nan 0.000 0.613 3097 N N -0.685 118.121 118.700 0.177 0.000 2.499 3097 N HA -0.060 4.679 4.740 -0.000 0.000 0.182 3097 N C 0.775 176.344 175.510 0.098 0.000 1.034 3097 N CA 0.955 54.060 53.050 0.092 0.000 0.882 3097 N CB -0.227 38.282 38.487 0.035 0.000 1.125 3097 N HN 0.354 nan 8.380 nan 0.000 0.436 3098 T N -1.910 112.725 114.554 0.134 0.000 2.640 3098 T HA 0.373 4.723 4.350 -0.000 0.000 0.316 3098 T C 0.913 175.645 174.700 0.054 0.000 1.036 3098 T CA -0.304 61.850 62.100 0.090 0.000 1.009 3098 T CB 0.130 69.062 68.868 0.107 0.000 1.017 3098 T HN 0.212 nan 8.240 nan 0.000 0.530 3099 G N -0.381 108.427 108.800 0.013 0.000 2.491 3099 G HA2 0.287 4.246 3.960 -0.000 0.000 0.242 3099 G HA3 0.287 4.246 3.960 -0.000 0.000 0.242 3099 G C -0.031 174.825 174.900 -0.073 0.000 1.266 3099 G CA -0.772 44.316 45.100 -0.020 0.000 0.844 3099 G HN 0.818 nan 8.290 nan 0.000 0.571 3100 E N 1.397 121.542 120.200 -0.092 0.000 2.594 3100 E HA 0.109 4.459 4.350 -0.000 0.000 0.300 3100 E C 0.543 177.053 176.600 -0.150 0.000 1.568 3100 E CA -0.177 56.128 56.400 -0.157 0.000 1.811 3100 E CB 0.040 29.662 29.700 -0.130 0.000 1.458 3100 E HN 0.271 nan 8.360 nan 0.000 0.470 3101 S N 1.264 116.879 115.700 -0.142 0.000 2.634 3101 S HA 0.095 4.565 4.470 -0.000 0.000 0.261 3101 S C 0.434 174.934 174.600 -0.166 0.000 1.271 3101 S CA -0.444 57.682 58.200 -0.124 0.000 0.985 3101 S CB 0.882 64.031 63.200 -0.085 0.000 0.968 3101 S HN 0.421 nan 8.310 nan 0.000 0.568 3102 Q N 0.913 120.620 119.800 -0.156 0.000 3.662 3102 Q HA 0.289 4.628 4.340 -0.000 0.000 0.237 3102 Q C -1.318 174.554 176.000 -0.214 0.000 0.895 3102 Q CA -0.111 55.571 55.803 -0.201 0.000 0.767 3102 Q CB 0.132 28.746 28.738 -0.207 0.000 1.469 3102 Q HN 0.641 nan 8.270 nan 0.000 0.424 3103 M N 0.937 120.433 119.600 -0.174 0.000 2.248 3103 M HA 0.131 4.611 4.480 -0.000 0.000 0.345 3103 M C -0.501 175.645 176.300 -0.257 0.000 1.243 3103 M CA 0.232 55.451 55.300 -0.135 0.000 1.090 3103 M CB 0.509 33.077 32.600 -0.052 0.000 1.683 3103 M HN 0.477 nan 8.290 nan 0.000 0.450 3104 c N 3.579 122.002 118.600 -0.296 0.000 2.321 3104 c HA 0.320 4.890 4.570 -0.000 0.000 0.323 3104 c C 0.308 174.209 174.090 -0.315 0.000 1.191 3104 c CA -1.065 54.956 56.329 -0.515 0.000 1.455 3104 c CB 0.485 42.461 42.510 -0.891 0.000 2.083 3104 c HN 0.815 nan 8.230 nan 0.000 0.442 3105 Q N 1.105 120.821 119.800 -0.139 0.000 2.624 3105 Q HA 0.434 4.774 4.340 -0.000 0.000 0.256 3105 Q C 0.724 176.742 176.000 0.030 0.000 1.119 3105 Q CA 0.542 56.372 55.803 0.046 0.000 0.995 3105 Q CB 0.556 29.380 28.738 0.144 0.000 1.318 3105 Q HN 0.928 nan 8.270 nan 0.000 0.534 3106 G N -0.648 108.259 108.800 0.178 0.000 2.782 3106 G HA2 0.552 4.512 3.960 -0.000 0.000 0.304 3106 G HA3 0.552 4.512 3.960 -0.000 0.000 0.304 3106 G C -2.070 172.920 174.900 0.151 0.000 1.315 3106 G CA -0.660 44.663 45.100 0.371 0.000 0.791 3106 G HN 0.362 nan 8.290 nan 0.000 0.519 3107 L N 0.617 121.922 121.223 0.136 0.000 2.529 3107 L HA 0.778 5.118 4.340 -0.000 0.000 0.260 3107 L C -0.001 176.866 176.870 -0.006 0.000 0.997 3107 L CA -0.574 54.242 54.840 -0.040 0.000 0.885 3107 L CB 0.923 42.913 42.059 -0.115 0.000 1.185 3107 L HN 0.936 nan 8.230 nan 0.000 0.442 3108 A N 4.390 127.182 122.820 -0.047 0.000 2.292 3108 A HA 0.690 5.010 4.320 -0.000 0.000 0.319 3108 A C -0.125 177.564 177.584 0.175 0.000 1.206 3108 A CA -0.615 51.386 52.037 -0.061 0.000 0.835 3108 A CB 0.548 19.349 19.000 -0.332 0.000 1.164 3108 A HN 0.686 nan 8.150 nan 0.000 0.505 3109 R N 3.031 123.620 120.500 0.148 0.000 2.522 3109 R HA 0.240 4.580 4.340 -0.000 0.000 0.290 3109 R C -0.528 175.850 176.300 0.129 0.000 1.216 3109 R CA -0.395 55.786 56.100 0.136 0.000 1.250 3109 R CB 0.058 30.400 30.300 0.070 0.000 1.143 3109 R HN 0.901 nan 8.270 nan 0.000 0.553 3110 W N 1.481 122.761 121.300 -0.033 0.000 2.417 3110 W HA -0.037 4.622 4.660 -0.000 0.000 0.322 3110 W C 1.021 177.519 176.519 -0.035 0.000 1.166 3110 W CA 1.337 58.666 57.345 -0.026 0.000 1.296 3110 W CB -0.235 29.190 29.460 -0.058 0.000 1.198 3110 W HN 0.350 nan 8.180 nan 0.000 0.457 3111 T N -2.105 112.571 114.554 0.204 0.000 3.089 3111 T HA 0.656 5.005 4.350 -0.000 0.000 0.340 3111 T C 0.002 174.739 174.700 0.062 0.000 1.008 3111 T CA -0.221 61.944 62.100 0.108 0.000 1.096 3111 T CB 0.806 69.742 68.868 0.114 0.000 1.024 3111 T HN 0.817 nan 8.240 nan 0.000 0.477 3112 G N 3.489 112.342 108.800 0.088 0.000 2.516 3112 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 3112 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 3112 G C -0.384 174.617 174.900 0.169 0.000 1.165 3112 G CA -0.341 44.859 45.100 0.167 0.000 1.013 3112 G HN 1.624 nan 8.290 nan 0.000 0.590 3113 F N 2.767 122.770 119.950 0.088 0.000 2.590 3113 F HA 0.614 5.140 4.527 -0.001 0.000 0.389 3113 F C 1.167 177.056 175.800 0.149 0.000 1.049 3113 F CA -0.815 57.249 58.000 0.106 0.000 1.199 3113 F CB -0.196 38.860 39.000 0.093 0.000 1.058 3113 F HN 0.597 nan 8.300 nan 0.000 0.556 3114 R N 3.427 124.012 120.500 0.142 0.000 2.698 3114 R HA 0.155 4.495 4.340 -0.000 0.000 0.266 3114 R C 0.252 176.661 176.300 0.181 0.000 1.026 3114 R CA -0.461 55.706 56.100 0.112 0.000 1.102 3114 R CB 0.350 30.717 30.300 0.113 0.000 0.978 3114 R HN 0.567 nan 8.270 nan 0.000 0.436 3115 K N 1.311 121.811 120.400 0.167 0.000 2.177 3115 K HA 0.216 4.536 4.320 -0.000 0.000 0.238 3115 K C -0.357 176.496 176.600 0.421 0.000 1.015 3115 K CA -0.414 56.033 56.287 0.268 0.000 0.922 3115 K CB 0.714 33.246 32.500 0.054 0.000 1.127 3115 K HN 0.532 nan 8.250 nan 0.000 0.469 3116 W N 1.677 123.017 121.300 0.066 0.000 1.853 3116 W HA 0.183 4.843 4.660 0.000 0.000 0.290 3116 W C 0.058 176.648 176.519 0.119 0.000 0.821 3116 W CA -0.928 56.477 57.345 0.100 0.000 2.222 3116 W CB 0.013 29.532 29.460 0.098 0.000 2.392 3116 W HN 0.345 nan 8.180 nan 0.000 0.420 3117 D N 1.430 121.983 120.400 0.255 0.000 2.345 3117 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 3117 D C -0.628 175.807 176.300 0.225 0.000 1.108 3117 D CA -0.317 53.808 54.000 0.209 0.000 0.894 3117 D CB 1.161 42.004 40.800 0.071 0.000 1.203 3117 D HN 0.193 nan 8.370 nan 0.000 0.430 3118 Y N 1.080 121.415 120.300 0.058 0.000 2.335 3118 Y HA 0.486 5.036 4.550 -0.001 0.000 0.339 3118 Y C -0.152 175.757 175.900 0.014 0.000 0.987 3118 Y CA -1.261 56.847 58.100 0.013 0.000 1.140 3118 Y CB 0.679 39.133 38.460 -0.011 0.000 1.173 3118 Y HN 0.184 nan 8.280 nan 0.000 0.486 3119 S N 1.385 117.072 115.700 -0.022 0.000 2.841 3119 S HA 0.439 4.908 4.470 -0.000 0.000 0.318 3119 S C -0.948 173.628 174.600 -0.040 0.000 1.127 3119 S CA -1.010 57.172 58.200 -0.030 0.000 0.883 3119 S CB 1.340 64.625 63.200 0.141 0.000 1.271 3119 S HN 0.736 nan 8.310 nan 0.000 0.567 3120 D N -0.712 119.690 120.400 0.005 0.000 2.423 3120 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 3120 D C 0.999 177.268 176.300 -0.052 0.000 1.142 3120 D CA -0.155 53.835 54.000 -0.016 0.000 0.884 3120 D CB 0.632 41.448 40.800 0.027 0.000 1.199 3120 D HN 0.532 nan 8.370 nan 0.000 0.438 3121 c N 1.742 120.271 118.600 -0.119 0.000 2.457 3121 c HA -0.047 4.523 4.570 -0.000 0.000 0.278 3121 c C 1.898 176.008 174.090 0.034 0.000 1.309 3121 c CA 0.024 56.253 56.329 -0.166 0.000 1.735 3121 c CB -0.625 41.738 42.510 -0.244 0.000 1.992 3121 c HN 0.641 nan 8.230 nan 0.000 0.493 3122 Q N 1.238 121.065 119.800 0.045 0.000 2.452 3122 Q HA 0.258 4.598 4.340 -0.000 0.000 0.214 3122 Q C 0.830 176.915 176.000 0.142 0.000 0.966 3122 Q CA 0.220 56.076 55.803 0.089 0.000 0.964 3122 Q CB -0.643 28.123 28.738 0.047 0.000 0.992 3122 Q HN 0.735 nan 8.270 nan 0.000 0.517 3123 A N 1.236 124.192 122.820 0.227 0.000 2.296 3123 A HA 0.327 4.646 4.320 -0.000 0.000 0.264 3123 A C 0.017 177.788 177.584 0.311 0.000 1.097 3123 A CA -0.220 51.991 52.037 0.291 0.000 0.811 3123 A CB 0.551 19.820 19.000 0.448 0.000 1.072 3123 A HN 0.132 nan 8.150 nan 0.000 0.495 3124 K N 1.534 122.043 120.400 0.182 0.000 2.575 3124 K HA 0.376 4.696 4.320 -0.000 0.000 0.236 3124 K C -1.641 174.926 176.600 -0.054 0.000 0.976 3124 K CA -0.227 56.104 56.287 0.074 0.000 0.985 3124 K CB 1.052 33.568 32.500 0.027 0.000 1.198 3124 K HN 0.694 nan 8.250 nan 0.000 0.464 3125 N N 2.236 120.814 118.700 -0.204 0.000 2.264 3125 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 3125 N C -2.830 172.454 175.510 -0.377 0.000 1.094 3125 N CA -1.568 51.254 53.050 -0.380 0.000 0.817 3125 N CB 1.802 39.918 38.487 -0.618 0.000 1.604 3125 N HN 0.169 nan 8.380 nan 0.000 0.473 3126 P HA 0.221 nan 4.420 nan 0.000 0.272 3126 P C -1.071 176.236 177.300 0.011 0.000 1.254 3126 P CA -0.000 63.067 63.100 -0.055 0.000 0.795 3126 P CB 0.535 32.168 31.700 -0.111 0.000 1.022 3127 F N -2.212 117.645 119.950 -0.156 0.000 3.129 3127 F HA 0.762 5.288 4.527 -0.002 0.000 0.326 3127 F C -1.669 174.095 175.800 -0.059 0.000 1.202 3127 F CA -1.445 56.490 58.000 -0.109 0.000 0.929 3127 F CB 0.506 39.469 39.000 -0.062 0.000 1.473 3127 F HN 0.265 nan 8.300 nan 0.000 0.512 3128 V N 0.654 120.572 119.914 0.006 0.000 2.891 3128 V HA 0.611 4.731 4.120 -0.000 0.000 0.304 3128 V C -0.825 175.313 176.094 0.074 0.000 1.171 3128 V CA -0.781 61.421 62.300 -0.164 0.000 0.943 3128 V CB 1.309 33.078 31.823 -0.090 0.000 1.037 3128 V HN 1.210 nan 8.190 nan 0.000 0.427 3129 c N 4.158 122.751 118.600 -0.011 0.000 2.590 3129 c HA 0.740 5.310 4.570 -0.000 0.000 0.354 3129 c C 0.055 174.187 174.090 0.070 0.000 1.622 3129 c CA -0.438 56.002 56.329 0.184 0.000 2.050 3129 c CB 0.887 43.685 42.510 0.480 0.000 1.960 3129 c HN 0.966 nan 8.230 nan 0.000 0.550 3130 K N 0.251 120.659 120.400 0.013 0.000 2.610 3130 K HA 0.466 4.785 4.320 -0.000 0.000 0.274 3130 K C -1.977 174.502 176.600 -0.202 0.000 1.049 3130 K CA -0.245 55.898 56.287 -0.239 0.000 0.945 3130 K CB 0.504 32.775 32.500 -0.381 0.000 1.313 3130 K HN 0.566 nan 8.250 nan 0.000 0.463 3131 F N 0.524 120.427 119.950 -0.078 0.000 2.712 3131 F HA 0.634 5.160 4.527 -0.001 0.000 0.367 3131 F C 0.532 176.257 175.800 -0.126 0.000 1.132 3131 F CA -0.379 57.587 58.000 -0.057 0.000 1.066 3131 F CB 1.875 40.854 39.000 -0.036 0.000 1.416 3131 F HN 0.602 nan 8.300 nan 0.000 0.515 3132 S N -0.942 114.786 115.700 0.047 0.000 2.643 3132 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 3132 S C -1.369 173.159 174.600 -0.121 0.000 1.166 3132 S CA -0.747 57.361 58.200 -0.154 0.000 0.815 3132 S CB 1.307 64.303 63.200 -0.341 0.000 1.139 3132 S HN 0.865 nan 8.310 nan 0.000 0.472 3133 S N -0.448 115.139 115.700 -0.188 0.000 2.526 3133 S HA 0.636 5.105 4.470 -0.000 0.000 0.293 3133 S C -0.705 173.801 174.600 -0.156 0.000 1.092 3133 S CA -0.728 57.374 58.200 -0.163 0.000 0.980 3133 S CB 1.496 64.570 63.200 -0.210 0.000 1.048 3133 S HN 0.938 nan 8.310 nan 0.000 0.483 3134 E N 0.563 120.705 120.200 -0.096 0.000 2.383 3134 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 3134 E C -0.591 175.978 176.600 -0.052 0.000 1.050 3134 E CA -0.568 55.793 56.400 -0.066 0.000 0.896 3134 E CB 0.846 30.525 29.700 -0.035 0.000 0.982 3134 E HN 0.741 nan 8.360 nan 0.000 0.424 3135 C N 0.000 119.280 119.300 -0.033 0.000 2.653 3135 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 3135 C CA 0.000 59.022 59.018 0.007 0.000 1.963 3135 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 3135 C HN 0.000 nan 8.230 nan 0.000 0.568