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 1xg2_1_B DATA FIRST_RESID 0 DATA SEQUENCE FENHLISEIc PKTRNPSLcL QALESDPRSA SKDLKGLGQF SIDIAQASAK DATA SEQUENCE QTSKIIASLT NQATDPKLKG RYETcSENYA DAIDSLGQAK QFLTSGDYNS DATA SEQUENCE LNIYASAAFD GAGTcEDSFE GPPNIPTQLH QADLKLEDLC DIVLVISNLL DATA SEQUENCE P 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.806 175.800 0.011 0.000 0.967 0 F CA 0.000 58.003 58.000 0.005 0.000 1.383 0 F CB 0.000 39.003 39.000 0.004 0.000 1.145 1 E N 2.315 122.637 120.200 0.204 0.000 2.442 1 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 1 E C 0.061 176.747 176.600 0.143 0.000 1.004 1 E CA -0.231 56.245 56.400 0.126 0.000 0.928 1 E CB 0.525 30.282 29.700 0.094 0.000 0.937 1 E HN 0.549 nan 8.360 nan 0.000 0.446 2 N N 3.109 121.864 118.700 0.091 0.000 2.332 2 N HA -0.164 4.576 4.740 -0.000 0.000 0.274 2 N C 1.010 176.570 175.510 0.083 0.000 1.351 2 N CA 0.350 53.453 53.050 0.088 0.000 0.875 2 N CB 0.369 38.863 38.487 0.012 0.000 1.140 2 N HN 0.569 nan 8.380 nan 0.000 0.489 3 H N 4.254 123.322 119.070 -0.004 0.000 2.457 3 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 3 H C 1.523 176.841 175.328 -0.016 0.000 1.092 3 H CA 0.918 56.955 56.048 -0.017 0.000 1.309 3 H CB -0.126 29.607 29.762 -0.048 0.000 1.382 3 H HN 0.548 nan 8.280 nan 0.000 0.535 4 L N 0.322 121.201 121.223 -0.573 0.000 2.131 4 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 4 L C 2.795 179.555 176.870 -0.183 0.000 1.092 4 L CA 0.910 55.487 54.840 -0.438 0.000 0.759 4 L CB -0.394 41.455 42.059 -0.352 0.000 0.903 4 L HN 0.182 nan 8.230 nan 0.000 0.435 5 I N -0.116 120.390 120.570 -0.107 0.000 2.264 5 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 5 I C 2.715 178.812 176.117 -0.033 0.000 1.111 5 I CA 1.620 62.891 61.300 -0.049 0.000 1.382 5 I CB -0.262 37.726 38.000 -0.021 0.000 1.060 5 I HN 0.357 nan 8.210 nan 0.000 0.418 6 S N -0.031 115.653 115.700 -0.028 0.000 2.474 6 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 6 S C 1.625 176.212 174.600 -0.020 0.000 0.997 6 S CA 0.879 59.074 58.200 -0.009 0.000 0.949 6 S CB -0.339 62.870 63.200 0.016 0.000 0.766 6 S HN 0.534 nan 8.310 nan 0.000 0.517 7 E N 0.342 120.513 120.200 -0.049 0.000 2.318 7 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 7 E C 1.582 178.158 176.600 -0.039 0.000 0.998 7 E CA 0.488 56.860 56.400 -0.046 0.000 0.859 7 E CB -0.019 29.638 29.700 -0.073 0.000 0.812 7 E HN 0.592 nan 8.360 nan 0.000 0.492 8 I N 0.113 120.660 120.570 -0.039 0.000 2.522 8 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 8 I C 2.273 178.386 176.117 -0.007 0.000 1.078 8 I CA 0.273 61.558 61.300 -0.025 0.000 1.422 8 I CB -0.188 37.797 38.000 -0.025 0.000 1.188 8 I HN 0.143 nan 8.210 nan 0.000 0.442 9 c N 1.542 120.141 118.600 -0.001 0.000 2.413 9 c HA -0.078 4.492 4.570 -0.000 0.000 0.276 9 c C 0.072 174.169 174.090 0.011 0.000 1.236 9 c CA 1.028 57.363 56.329 0.010 0.000 1.735 9 c CB -2.016 40.502 42.510 0.013 0.000 2.031 9 c HN 0.363 nan 8.230 nan 0.000 0.474 10 P HA -0.108 nan 4.420 nan 0.000 0.221 10 P C 1.083 178.387 177.300 0.007 0.000 1.145 10 P CA 1.502 64.606 63.100 0.007 0.000 0.795 10 P CB -0.209 31.494 31.700 0.004 0.000 0.775 11 K N -1.019 119.383 120.400 0.003 0.000 2.426 11 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 11 K C 0.981 177.586 176.600 0.009 0.000 1.028 11 K CA 0.418 56.706 56.287 0.001 0.000 1.047 11 K CB -0.212 32.284 32.500 -0.007 0.000 0.821 11 K HN 0.296 nan 8.250 nan 0.000 0.513 12 T N -1.172 113.392 114.554 0.018 0.000 2.874 12 T HA 0.130 4.480 4.350 -0.000 0.000 0.281 12 T C 1.122 175.845 174.700 0.038 0.000 0.994 12 T CA -0.850 61.269 62.100 0.032 0.000 1.015 12 T CB 1.446 70.338 68.868 0.040 0.000 1.028 12 T HN 0.197 nan 8.240 nan 0.000 0.523 13 R N 0.601 121.136 120.500 0.057 0.000 2.236 13 R HA 0.064 4.404 4.340 -0.000 0.000 0.208 13 R C 0.373 176.701 176.300 0.047 0.000 1.036 13 R CA 0.408 56.543 56.100 0.059 0.000 1.001 13 R CB -0.236 30.120 30.300 0.093 0.000 0.896 13 R HN 0.518 nan 8.270 nan 0.000 0.464 14 N N 0.829 119.554 118.700 0.043 0.000 2.727 14 N HA 0.236 4.975 4.740 -0.000 0.000 0.252 14 N C -2.333 173.194 175.510 0.028 0.000 1.283 14 N CA -2.327 50.742 53.050 0.031 0.000 0.782 14 N CB 1.782 40.283 38.487 0.024 0.000 1.199 14 N HN -0.168 nan 8.380 nan 0.000 0.520 15 P HA -0.053 nan 4.420 nan 0.000 0.218 15 P C 1.110 178.423 177.300 0.022 0.000 1.148 15 P CA 1.061 64.174 63.100 0.023 0.000 0.822 15 P CB 0.501 32.212 31.700 0.019 0.000 0.784 16 S N -0.551 115.161 115.700 0.020 0.000 2.368 16 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 16 S C 1.748 176.361 174.600 0.021 0.000 1.030 16 S CA 0.959 59.170 58.200 0.018 0.000 0.999 16 S CB -1.093 62.116 63.200 0.015 0.000 0.844 16 S HN 0.081 nan 8.310 nan 0.000 0.459 17 L N 1.400 122.636 121.223 0.022 0.000 2.056 17 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 17 L C 2.497 179.389 176.870 0.036 0.000 1.078 17 L CA 1.488 56.343 54.840 0.024 0.000 0.749 17 L CB -1.100 40.970 42.059 0.018 0.000 0.901 17 L HN 0.475 nan 8.230 nan 0.000 0.433 18 c N -0.654 117.969 118.600 0.038 0.000 2.393 18 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 18 c C 2.794 176.913 174.090 0.049 0.000 1.215 18 c CA 1.321 57.678 56.329 0.047 0.000 1.743 18 c CB -1.226 41.307 42.510 0.039 0.000 2.044 18 c HN 0.668 nan 8.230 nan 0.000 0.464 19 L N 1.179 122.424 121.223 0.036 0.000 2.012 19 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 19 L C 2.678 179.571 176.870 0.038 0.000 1.073 19 L CA 2.615 57.473 54.840 0.031 0.000 0.748 19 L CB -1.233 40.840 42.059 0.023 0.000 0.891 19 L HN 0.585 nan 8.230 nan 0.000 0.431 20 Q N -0.959 118.865 119.800 0.040 0.000 2.096 20 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 20 Q C 2.081 178.125 176.000 0.073 0.000 0.982 20 Q CA 1.979 57.809 55.803 0.044 0.000 0.850 20 Q CB -0.195 28.564 28.738 0.035 0.000 0.901 20 Q HN 0.668 nan 8.270 nan 0.000 0.422 21 A N 0.600 123.476 122.820 0.093 0.000 1.873 21 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 21 A C 2.037 179.776 177.584 0.259 0.000 1.186 21 A CA 1.126 53.261 52.037 0.162 0.000 0.616 21 A CB -0.650 18.430 19.000 0.134 0.000 0.823 21 A HN 0.440 nan 8.150 nan 0.000 0.442 22 L N -0.844 120.472 121.223 0.155 0.000 2.093 22 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 22 L C 2.393 179.236 176.870 -0.045 0.000 1.085 22 L CA 1.291 56.166 54.840 0.059 0.000 0.755 22 L CB -0.531 41.543 42.059 0.025 0.000 0.904 22 L HN 0.461 nan 8.230 nan 0.000 0.435 23 E N -0.168 120.034 120.200 0.003 0.000 2.418 23 E HA -0.133 4.216 4.350 -0.000 0.000 0.197 23 E C 2.086 178.682 176.600 -0.006 0.000 1.026 23 E CA 0.989 57.380 56.400 -0.015 0.000 0.862 23 E CB 0.113 29.816 29.700 0.005 0.000 0.799 23 E HN 0.461 nan 8.360 nan 0.000 0.518 24 S N 0.501 116.230 115.700 0.049 0.000 2.561 24 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 24 S C 0.696 175.338 174.600 0.070 0.000 0.977 24 S CA 0.058 58.316 58.200 0.097 0.000 0.926 24 S CB 0.122 63.431 63.200 0.182 0.000 0.769 24 S HN 0.004 nan 8.310 nan 0.000 0.533 25 D N 3.314 123.623 120.400 -0.152 0.000 2.336 25 D HA 0.254 4.893 4.640 -0.000 0.000 0.249 25 D C -1.324 174.871 176.300 -0.175 0.000 1.213 25 D CA -2.315 51.470 54.000 -0.358 0.000 0.870 25 D CB 1.579 41.803 40.800 -0.960 0.000 1.076 25 D HN 0.095 nan 8.370 nan 0.000 0.483 26 P HA -0.097 nan 4.420 nan 0.000 0.223 26 P C 0.487 177.750 177.300 -0.062 0.000 1.144 26 P CA 0.653 63.724 63.100 -0.049 0.000 0.783 26 P CB 0.385 32.076 31.700 -0.016 0.000 0.771 27 R N -0.744 119.700 120.500 -0.093 0.000 2.700 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.377 27 R C 1.959 178.191 176.300 -0.114 0.000 1.130 27 R CA -0.029 56.024 56.100 -0.079 0.000 1.055 27 R CB -0.259 30.007 30.300 -0.056 0.000 1.387 27 R HN 0.010 nan 8.270 nan 0.000 0.580 28 S N 0.819 116.433 115.700 -0.145 0.000 2.365 28 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 28 S C 2.039 176.592 174.600 -0.078 0.000 1.039 28 S CA 1.889 59.997 58.200 -0.155 0.000 1.033 28 S CB 0.035 63.150 63.200 -0.142 0.000 0.887 28 S HN 0.530 nan 8.310 nan 0.000 0.447 29 A N 0.779 123.576 122.820 -0.038 0.000 2.019 29 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 29 A C 2.311 179.900 177.584 0.008 0.000 1.164 29 A CA 1.884 53.923 52.037 0.003 0.000 0.644 29 A CB -0.887 18.127 19.000 0.023 0.000 0.805 29 A HN 0.855 nan 8.150 nan 0.000 0.449 30 S N -0.822 114.873 115.700 -0.010 0.000 2.603 30 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 30 S C 0.541 175.138 174.600 -0.005 0.000 0.967 30 S CA -0.132 58.067 58.200 -0.002 0.000 0.920 30 S CB -0.042 63.154 63.200 -0.006 0.000 0.773 30 S HN 0.300 nan 8.310 nan 0.000 0.529 31 K N 3.320 123.707 120.400 -0.020 0.000 2.172 31 K HA 0.303 4.622 4.320 -0.000 0.000 0.276 31 K C -0.334 176.260 176.600 -0.010 0.000 1.013 31 K CA -0.411 55.863 56.287 -0.023 0.000 0.913 31 K CB 1.075 33.541 32.500 -0.056 0.000 1.055 31 K HN 0.502 nan 8.250 nan 0.000 0.461 32 D N 1.249 121.648 120.400 -0.001 0.000 2.506 32 D HA 0.081 4.721 4.640 -0.000 0.000 0.272 32 D C 1.404 177.692 176.300 -0.021 0.000 1.214 32 D CA -0.636 53.362 54.000 -0.003 0.000 1.067 32 D CB 0.403 41.210 40.800 0.012 0.000 1.117 32 D HN 0.251 nan 8.370 nan 0.000 0.578 33 L N -0.733 120.467 121.223 -0.038 0.000 2.042 33 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 33 L C 2.452 179.302 176.870 -0.034 0.000 1.076 33 L CA 1.515 56.320 54.840 -0.058 0.000 0.749 33 L CB -0.362 41.640 42.059 -0.095 0.000 0.893 33 L HN 0.394 nan 8.230 nan 0.000 0.432 34 K N -0.479 119.914 120.400 -0.012 0.000 2.057 34 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 34 K C 2.062 178.688 176.600 0.044 0.000 1.049 34 K CA 1.332 57.634 56.287 0.025 0.000 0.931 34 K CB -0.463 32.072 32.500 0.057 0.000 0.714 34 K HN 0.423 nan 8.250 nan 0.000 0.440 35 G N 1.457 110.279 108.800 0.037 0.000 2.418 35 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 35 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 35 G C 1.498 176.442 174.900 0.073 0.000 1.158 35 G CA 0.613 45.743 45.100 0.050 0.000 0.771 35 G HN 0.108 nan 8.290 nan 0.000 0.545 36 L N 0.787 122.035 121.223 0.042 0.000 2.083 36 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 36 L C 3.184 180.128 176.870 0.124 0.000 1.083 36 L CA 0.902 55.782 54.840 0.067 0.000 0.752 36 L CB -0.729 41.336 42.059 0.010 0.000 0.899 36 L HN 0.318 nan 8.230 nan 0.000 0.433 37 G N -0.743 108.102 108.800 0.075 0.000 2.459 37 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 37 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 37 G C 1.512 176.471 174.900 0.099 0.000 1.183 37 G CA 0.340 45.485 45.100 0.074 0.000 0.776 37 G HN 0.275 nan 8.290 nan 0.000 0.552 38 Q N -0.479 119.385 119.800 0.107 0.000 2.124 38 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 38 Q C 2.248 178.317 176.000 0.115 0.000 0.977 38 Q CA 0.857 56.720 55.803 0.099 0.000 0.850 38 Q CB -0.465 28.329 28.738 0.093 0.000 0.901 38 Q HN 0.571 nan 8.270 nan 0.000 0.429 39 F N 1.729 121.690 119.950 0.018 0.000 2.146 39 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 39 F C 2.591 178.402 175.800 0.019 0.000 1.096 39 F CA 1.725 59.735 58.000 0.016 0.000 1.275 39 F CB -0.291 38.717 39.000 0.012 0.000 1.008 39 F HN 0.111 nan 8.300 nan 0.000 0.480 40 S N 0.277 116.052 115.700 0.124 0.000 2.402 40 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 40 S C 2.087 176.672 174.600 -0.024 0.000 1.021 40 S CA 1.402 59.628 58.200 0.042 0.000 0.974 40 S CB -1.058 62.207 63.200 0.108 0.000 0.800 40 S HN 0.478 nan 8.310 nan 0.000 0.484 41 I N 2.078 122.649 120.570 0.001 0.000 2.252 41 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 41 I C 2.233 178.321 176.117 -0.048 0.000 1.102 41 I CA 1.501 62.802 61.300 0.002 0.000 1.385 41 I CB -0.506 37.514 38.000 0.033 0.000 1.064 41 I HN 0.223 nan 8.210 nan 0.000 0.414 42 D N 0.948 121.286 120.400 -0.102 0.000 2.123 42 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 42 D C 2.247 178.436 176.300 -0.184 0.000 0.992 42 D CA 1.264 55.178 54.000 -0.144 0.000 0.833 42 D CB -0.137 40.544 40.800 -0.200 0.000 0.954 42 D HN 0.195 nan 8.370 nan 0.000 0.455 43 I N 0.988 121.392 120.570 -0.277 0.000 2.179 43 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 43 I C 2.417 178.473 176.117 -0.102 0.000 1.088 43 I CA 0.846 62.009 61.300 -0.229 0.000 1.357 43 I CB -1.133 36.708 38.000 -0.265 0.000 1.051 43 I HN -0.092 nan 8.210 nan 0.000 0.409 44 A N -0.004 122.777 122.820 -0.064 0.000 1.902 44 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 44 A C 2.340 179.922 177.584 -0.003 0.000 1.181 44 A CA 1.702 53.728 52.037 -0.017 0.000 0.623 44 A CB -0.747 18.257 19.000 0.008 0.000 0.818 44 A HN 0.503 nan 8.150 nan 0.000 0.443 45 Q N -0.713 119.081 119.800 -0.009 0.000 2.084 45 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 45 Q C 2.214 178.218 176.000 0.006 0.000 0.978 45 Q CA 1.416 57.224 55.803 0.008 0.000 0.844 45 Q CB -0.319 28.421 28.738 0.003 0.000 0.898 45 Q HN 0.632 nan 8.270 nan 0.000 0.426 46 A N -0.111 122.696 122.820 -0.022 0.000 1.933 46 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 46 A C 2.144 179.724 177.584 -0.007 0.000 1.175 46 A CA 1.790 53.813 52.037 -0.023 0.000 0.628 46 A CB -0.843 18.126 19.000 -0.052 0.000 0.814 46 A HN 0.432 nan 8.150 nan 0.000 0.444 47 S N -0.439 115.260 115.700 -0.002 0.000 2.355 47 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 47 S C 2.220 176.860 174.600 0.066 0.000 1.031 47 S CA 1.545 59.755 58.200 0.017 0.000 0.993 47 S CB -0.506 62.703 63.200 0.015 0.000 0.859 47 S HN 0.834 nan 8.310 nan 0.000 0.453 48 A N 1.222 124.110 122.820 0.112 0.000 1.940 48 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 48 A C 2.146 179.830 177.584 0.166 0.000 1.176 48 A CA 1.734 53.918 52.037 0.244 0.000 0.631 48 A CB -0.550 18.558 19.000 0.180 0.000 0.814 48 A HN 0.624 nan 8.150 nan 0.000 0.446 49 K N -0.911 119.534 120.400 0.076 0.000 2.057 49 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 49 K C 2.408 179.005 176.600 -0.005 0.000 1.050 49 K CA 1.465 57.774 56.287 0.036 0.000 0.935 49 K CB -0.163 32.348 32.500 0.019 0.000 0.715 49 K HN 0.706 nan 8.250 nan 0.000 0.439 50 Q N 0.531 120.321 119.800 -0.016 0.000 2.084 50 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 50 Q C 1.567 177.512 176.000 -0.092 0.000 0.978 50 Q CA 1.849 57.625 55.803 -0.045 0.000 0.844 50 Q CB 0.044 28.759 28.738 -0.039 0.000 0.898 50 Q HN 0.176 nan 8.270 nan 0.000 0.426 51 T N -0.059 114.421 114.554 -0.123 0.000 2.867 51 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 51 T C 1.841 176.318 174.700 -0.371 0.000 1.057 51 T CA 1.103 63.032 62.100 -0.286 0.000 1.136 51 T CB -0.288 68.335 68.868 -0.409 0.000 0.874 51 T HN 0.324 nan 8.240 nan 0.000 0.466 52 S N 1.034 116.585 115.700 -0.248 0.000 2.374 52 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 52 S C 1.971 176.492 174.600 -0.130 0.000 1.037 52 S CA 1.388 59.495 58.200 -0.155 0.000 1.024 52 S CB -0.185 63.003 63.200 -0.019 0.000 0.861 52 S HN 0.513 nan 8.310 nan 0.000 0.456 53 K N 0.245 120.579 120.400 -0.110 0.000 2.103 53 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 53 K C 2.059 178.585 176.600 -0.123 0.000 1.052 53 K CA 1.340 57.571 56.287 -0.094 0.000 0.945 53 K CB -0.279 32.180 32.500 -0.069 0.000 0.722 53 K HN 0.419 nan 8.250 nan 0.000 0.443 54 I N 1.158 121.636 120.570 -0.154 0.000 2.226 54 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 54 I C 2.197 178.179 176.117 -0.225 0.000 1.100 54 I CA 1.368 62.564 61.300 -0.173 0.000 1.374 54 I CB -0.240 37.652 38.000 -0.179 0.000 1.057 54 I HN 0.101 nan 8.210 nan 0.000 0.413 55 I N 0.617 121.037 120.570 -0.251 0.000 2.252 55 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 55 I C 2.787 178.753 176.117 -0.252 0.000 1.102 55 I CA 1.306 62.437 61.300 -0.280 0.000 1.385 55 I CB -0.503 37.376 38.000 -0.202 0.000 1.064 55 I HN 0.166 nan 8.210 nan 0.000 0.414 56 A N -0.280 122.445 122.820 -0.158 0.000 1.908 56 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 56 A C 2.497 180.005 177.584 -0.126 0.000 1.181 56 A CA 2.366 54.338 52.037 -0.109 0.000 0.627 56 A CB -0.844 18.114 19.000 -0.071 0.000 0.818 56 A HN 0.402 nan 8.150 nan 0.000 0.445 57 S N -0.673 114.941 115.700 -0.143 0.000 2.368 57 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 57 S C 1.919 176.420 174.600 -0.165 0.000 1.029 57 S CA 1.299 59.423 58.200 -0.126 0.000 0.988 57 S CB -0.470 62.664 63.200 -0.110 0.000 0.838 57 S HN 0.491 nan 8.310 nan 0.000 0.462 58 L N 0.748 121.797 121.223 -0.290 0.000 2.046 58 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 58 L C 2.768 179.421 176.870 -0.362 0.000 1.077 58 L CA 1.539 56.125 54.840 -0.422 0.000 0.747 58 L CB -1.082 40.474 42.059 -0.839 0.000 0.896 58 L HN 0.314 nan 8.230 nan 0.000 0.432 59 T N -0.738 113.608 114.554 -0.347 0.000 2.708 59 T HA -0.212 4.137 4.350 -0.000 0.000 0.266 59 T C 1.669 176.385 174.700 0.026 0.000 1.037 59 T CA 1.792 63.883 62.100 -0.014 0.000 1.146 59 T CB -0.367 68.505 68.868 0.006 0.000 0.865 59 T HN 0.257 nan 8.240 nan 0.000 0.435 60 N N 1.439 120.123 118.700 -0.026 0.000 2.519 60 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 60 N C 1.563 177.076 175.510 0.005 0.000 1.062 60 N CA 0.705 53.750 53.050 -0.008 0.000 0.910 60 N CB -0.047 38.424 38.487 -0.027 0.000 0.958 60 N HN 0.659 nan 8.380 nan 0.000 0.445 61 Q N -1.791 118.016 119.800 0.011 0.000 2.171 61 Q HA 0.435 4.775 4.340 -0.000 0.000 0.218 61 Q C -0.387 175.651 176.000 0.064 0.000 0.822 61 Q CA -0.467 55.353 55.803 0.027 0.000 0.987 61 Q CB 0.741 29.485 28.738 0.011 0.000 1.144 61 Q HN 0.138 nan 8.270 nan 0.000 0.494 62 A N 0.685 123.565 122.820 0.101 0.000 2.325 62 A HA 0.566 4.886 4.320 -0.000 0.000 0.333 62 A C 0.581 178.217 177.584 0.087 0.000 1.155 62 A CA -0.116 52.003 52.037 0.136 0.000 0.814 62 A CB 1.236 20.397 19.000 0.269 0.000 1.206 62 A HN 0.323 nan 8.150 nan 0.000 0.482 63 T N -1.688 112.904 114.554 0.064 0.000 2.954 63 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 63 T C 0.228 174.944 174.700 0.027 0.000 0.983 63 T CA 0.533 62.657 62.100 0.040 0.000 0.941 63 T CB -0.415 68.471 68.868 0.029 0.000 1.141 63 T HN 0.603 nan 8.240 nan 0.000 0.500 64 D N 3.653 124.067 120.400 0.023 0.000 2.382 64 D HA 0.206 4.846 4.640 -0.000 0.000 0.259 64 D C -1.518 174.773 176.300 -0.015 0.000 1.224 64 D CA -1.897 52.104 54.000 0.000 0.000 0.894 64 D CB 1.327 42.123 40.800 -0.007 0.000 1.127 64 D HN 0.001 nan 8.370 nan 0.000 0.487 65 P HA -0.185 nan 4.420 nan 0.000 0.216 65 P C 1.067 178.334 177.300 -0.055 0.000 1.150 65 P CA 1.239 64.324 63.100 -0.025 0.000 0.843 65 P CB 0.178 31.866 31.700 -0.021 0.000 0.787 66 K N -0.627 119.731 120.400 -0.070 0.000 2.057 66 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 66 K C 1.958 178.451 176.600 -0.179 0.000 1.050 66 K CA 0.954 57.175 56.287 -0.109 0.000 0.935 66 K CB -0.710 31.733 32.500 -0.096 0.000 0.715 66 K HN -0.045 nan 8.250 nan 0.000 0.439 67 L N 1.884 123.000 121.223 -0.179 0.000 2.046 67 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 67 L C 1.802 178.441 176.870 -0.385 0.000 1.077 67 L CA 1.834 56.489 54.840 -0.310 0.000 0.747 67 L CB -0.295 41.637 42.059 -0.211 0.000 0.896 67 L HN 0.070 nan 8.230 nan 0.000 0.432 68 K N -0.699 119.615 120.400 -0.143 0.000 2.097 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 68 K C 1.984 178.573 176.600 -0.019 0.000 1.049 68 K CA 1.160 57.450 56.287 0.005 0.000 0.933 68 K CB -0.651 31.878 32.500 0.048 0.000 0.717 68 K HN 0.567 nan 8.250 nan 0.000 0.442 69 G N 1.324 110.073 108.800 -0.085 0.000 2.408 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 69 G C 1.466 176.287 174.900 -0.132 0.000 1.150 69 G CA 0.385 45.435 45.100 -0.083 0.000 0.776 69 G HN 0.218 nan 8.290 nan 0.000 0.542 70 R N -0.749 119.581 120.500 -0.283 0.000 2.066 70 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 70 R C 2.323 178.541 176.300 -0.136 0.000 1.131 70 R CA 1.304 57.134 56.100 -0.450 0.000 0.955 70 R CB -0.507 29.137 30.300 -1.093 0.000 0.851 70 R HN 0.529 nan 8.270 nan 0.000 0.432 71 Y N 0.275 120.581 120.300 0.011 0.000 2.224 71 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 71 Y C 2.526 178.461 175.900 0.058 0.000 1.146 71 Y CA 0.603 58.765 58.100 0.104 0.000 1.182 71 Y CB 0.044 38.563 38.460 0.098 0.000 0.983 71 Y HN 0.113 nan 8.280 nan 0.000 0.524 72 E N 0.184 120.490 120.200 0.176 0.000 2.106 72 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 72 E C 2.038 178.693 176.600 0.091 0.000 0.984 72 E CA 1.751 58.217 56.400 0.110 0.000 0.806 72 E CB -0.301 29.438 29.700 0.065 0.000 0.750 72 E HN 0.192 nan 8.360 nan 0.000 0.458 73 T N -0.413 114.181 114.554 0.066 0.000 2.708 73 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 73 T C 1.976 176.750 174.700 0.123 0.000 1.037 73 T CA 1.375 63.510 62.100 0.059 0.000 1.146 73 T CB -0.620 68.250 68.868 0.004 0.000 0.865 73 T HN 0.303 nan 8.240 nan 0.000 0.435 74 c N 1.021 119.733 118.600 0.187 0.000 2.413 74 c HA -0.074 4.496 4.570 -0.000 0.000 0.276 74 c C 3.255 177.522 174.090 0.294 0.000 1.236 74 c CA 1.133 57.636 56.329 0.290 0.000 1.735 74 c CB -1.282 41.440 42.510 0.353 0.000 2.031 74 c HN 0.615 nan 8.230 nan 0.000 0.474 75 S N 0.271 116.086 115.700 0.192 0.000 2.359 75 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 75 S C 1.772 176.462 174.600 0.150 0.000 1.035 75 S CA 1.818 60.105 58.200 0.144 0.000 1.018 75 S CB -0.315 62.940 63.200 0.091 0.000 0.876 75 S HN 0.708 nan 8.310 nan 0.000 0.448 76 E N 0.778 121.049 120.200 0.119 0.000 2.077 76 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 76 E C 2.161 178.815 176.600 0.089 0.000 0.989 76 E CA 1.087 57.540 56.400 0.087 0.000 0.800 76 E CB -0.191 29.546 29.700 0.061 0.000 0.746 76 E HN 0.540 nan 8.360 nan 0.000 0.452 77 N N -0.026 118.738 118.700 0.106 0.000 2.142 77 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 77 N C 1.670 177.186 175.510 0.010 0.000 1.023 77 N CA 1.036 54.116 53.050 0.051 0.000 0.852 77 N CB -0.125 38.389 38.487 0.045 0.000 0.998 77 N HN 0.210 nan 8.380 nan 0.000 0.424 78 Y N 1.453 121.773 120.300 0.033 0.000 2.293 78 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 78 Y C 2.463 178.378 175.900 0.024 0.000 1.137 78 Y CA 0.987 59.101 58.100 0.025 0.000 1.202 78 Y CB -0.360 38.112 38.460 0.020 0.000 0.990 78 Y HN 0.052 nan 8.280 nan 0.000 0.537 79 A N 0.006 122.921 122.820 0.157 0.000 1.902 79 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 79 A C 1.885 179.508 177.584 0.065 0.000 1.181 79 A CA 2.055 54.150 52.037 0.098 0.000 0.623 79 A CB -0.640 18.407 19.000 0.078 0.000 0.818 79 A HN 0.333 nan 8.150 nan 0.000 0.443 80 D N 0.070 120.497 120.400 0.045 0.000 2.117 80 D HA -0.027 4.613 4.640 -0.000 0.000 0.198 80 D C 2.254 178.565 176.300 0.019 0.000 0.982 80 D CA 1.476 55.492 54.000 0.026 0.000 0.828 80 D CB -0.488 40.316 40.800 0.007 0.000 0.967 80 D HN 0.408 nan 8.370 nan 0.000 0.464 81 A N 0.763 123.572 122.820 -0.019 0.000 1.908 81 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 81 A C 2.374 179.971 177.584 0.023 0.000 1.181 81 A CA 1.017 53.032 52.037 -0.037 0.000 0.627 81 A CB -0.769 18.127 19.000 -0.172 0.000 0.818 81 A HN 0.201 nan 8.150 nan 0.000 0.445 82 I N -0.382 120.215 120.570 0.045 0.000 2.226 82 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 82 I C 2.064 178.220 176.117 0.064 0.000 1.100 82 I CA 1.897 63.234 61.300 0.060 0.000 1.374 82 I CB -0.492 37.550 38.000 0.070 0.000 1.057 82 I HN 0.317 nan 8.210 nan 0.000 0.413 83 D N 0.084 120.526 120.400 0.069 0.000 2.117 83 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 83 D C 2.321 178.702 176.300 0.136 0.000 0.987 83 D CA 1.407 55.457 54.000 0.084 0.000 0.829 83 D CB 0.056 40.904 40.800 0.079 0.000 0.961 83 D HN 0.126 nan 8.370 nan 0.000 0.460 84 S N -0.344 115.454 115.700 0.164 0.000 2.383 84 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 84 S C 1.964 176.733 174.600 0.281 0.000 1.026 84 S CA 0.466 58.850 58.200 0.307 0.000 0.981 84 S CB -0.101 63.215 63.200 0.192 0.000 0.818 84 S HN 0.223 nan 8.310 nan 0.000 0.472 85 L N 0.937 122.254 121.223 0.157 0.000 2.093 85 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 85 L C 2.716 179.635 176.870 0.082 0.000 1.085 85 L CA 1.010 55.921 54.840 0.119 0.000 0.755 85 L CB -1.005 41.099 42.059 0.074 0.000 0.904 85 L HN 0.401 nan 8.230 nan 0.000 0.435 86 G N -0.821 108.016 108.800 0.063 0.000 2.440 86 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 86 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 86 G C 1.515 176.399 174.900 -0.027 0.000 1.154 86 G CA 0.374 45.485 45.100 0.018 0.000 0.767 86 G HN 0.365 nan 8.290 nan 0.000 0.552 87 Q N 0.044 119.832 119.800 -0.020 0.000 2.172 87 Q HA 0.076 4.416 4.340 -0.000 0.000 0.200 87 Q C 3.039 178.906 176.000 -0.222 0.000 0.964 87 Q CA 0.828 56.503 55.803 -0.212 0.000 0.855 87 Q CB -0.199 28.421 28.738 -0.196 0.000 0.918 87 Q HN 0.480 nan 8.270 nan 0.000 0.444 88 A N 1.949 124.805 122.820 0.061 0.000 1.948 88 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 88 A C 1.978 179.617 177.584 0.091 0.000 1.177 88 A CA 1.579 53.723 52.037 0.177 0.000 0.636 88 A CB -0.333 18.779 19.000 0.187 0.000 0.815 88 A HN 0.217 nan 8.150 nan 0.000 0.449 89 K N -0.647 119.763 120.400 0.017 0.000 2.063 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 89 K C 2.315 178.894 176.600 -0.036 0.000 1.048 89 K CA 1.818 58.107 56.287 0.004 0.000 0.928 89 K CB -0.248 32.244 32.500 -0.013 0.000 0.713 89 K HN 0.660 nan 8.250 nan 0.000 0.442 90 Q N -0.197 119.512 119.800 -0.152 0.000 2.119 90 Q HA -0.088 4.251 4.340 -0.000 0.000 0.201 90 Q C 2.005 177.893 176.000 -0.187 0.000 0.972 90 Q CA 1.372 57.041 55.803 -0.222 0.000 0.847 90 Q CB -0.124 28.385 28.738 -0.383 0.000 0.903 90 Q HN 0.301 nan 8.270 nan 0.000 0.433 91 F N 0.211 120.102 119.950 -0.099 0.000 2.134 91 F HA -0.222 4.305 4.527 0.000 0.000 0.299 91 F C 2.149 177.931 175.800 -0.031 0.000 1.097 91 F CA 0.294 58.233 58.000 -0.101 0.000 1.264 91 F CB -0.112 38.799 39.000 -0.148 0.000 1.001 91 F HN 0.131 nan 8.300 nan 0.000 0.479 92 L N 0.171 121.520 121.223 0.209 0.000 2.046 92 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 92 L C 2.256 179.224 176.870 0.163 0.000 1.077 92 L CA 2.059 57.034 54.840 0.224 0.000 0.747 92 L CB -1.336 40.831 42.059 0.179 0.000 0.896 92 L HN 0.027 nan 8.230 nan 0.000 0.432 93 T N -0.862 113.742 114.554 0.083 0.000 2.720 93 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 93 T C 1.919 176.637 174.700 0.029 0.000 1.037 93 T CA 1.668 63.797 62.100 0.048 0.000 1.144 93 T CB -0.463 68.409 68.868 0.007 0.000 0.864 93 T HN 0.658 nan 8.240 nan 0.000 0.444 94 S N 0.311 116.016 115.700 0.009 0.000 2.562 94 S HA 0.290 4.759 4.470 -0.000 0.000 0.221 94 S C 1.789 176.342 174.600 -0.080 0.000 0.975 94 S CA 0.769 58.956 58.200 -0.021 0.000 0.918 94 S CB -0.367 62.827 63.200 -0.010 0.000 0.772 94 S HN 0.774 nan 8.310 nan 0.000 0.531 95 G N 1.204 109.926 108.800 -0.129 0.000 2.136 95 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 95 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 95 G C -0.223 174.183 174.900 -0.823 0.000 0.989 95 G CA 0.173 44.972 45.100 -0.502 0.000 0.682 95 G HN 0.638 nan 8.290 nan 0.000 0.522 96 D N -0.045 120.128 120.400 -0.379 0.000 2.522 96 D HA 0.403 5.043 4.640 -0.000 0.000 0.218 96 D C 1.273 177.462 176.300 -0.184 0.000 1.149 96 D CA -0.759 53.083 54.000 -0.263 0.000 0.981 96 D CB -0.445 40.333 40.800 -0.036 0.000 1.041 96 D HN 0.480 nan 8.370 nan 0.000 0.518 97 Y N 0.990 121.283 120.300 -0.012 0.000 2.457 97 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 97 Y C 2.074 177.944 175.900 -0.050 0.000 1.125 97 Y CA -0.191 57.899 58.100 -0.016 0.000 1.254 97 Y CB 0.074 38.532 38.460 -0.004 0.000 1.012 97 Y HN 0.254 nan 8.280 nan 0.000 0.555 98 N N -0.030 118.686 118.700 0.027 0.000 2.106 98 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 98 N C 1.897 177.346 175.510 -0.102 0.000 1.029 98 N CA 1.496 54.531 53.050 -0.026 0.000 0.848 98 N CB -0.432 38.028 38.487 -0.044 0.000 1.007 98 N HN 0.179 nan 8.380 nan 0.000 0.423 99 S N 1.305 116.846 115.700 -0.265 0.000 2.383 99 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 99 S C 1.945 176.319 174.600 -0.377 0.000 1.026 99 S CA 0.366 58.229 58.200 -0.561 0.000 0.981 99 S CB -0.260 62.015 63.200 -1.541 0.000 0.818 99 S HN 0.232 nan 8.310 nan 0.000 0.472 100 L N 3.024 124.146 121.223 -0.168 0.000 2.012 100 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 100 L C 1.992 178.918 176.870 0.095 0.000 1.073 100 L CA 1.802 56.682 54.840 0.067 0.000 0.748 100 L CB -0.895 41.266 42.059 0.171 0.000 0.891 100 L HN 0.237 nan 8.230 nan 0.000 0.431 101 N N 0.185 118.919 118.700 0.057 0.000 2.058 101 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 101 N C 1.868 177.404 175.510 0.043 0.000 1.037 101 N CA 2.070 55.145 53.050 0.042 0.000 0.848 101 N CB -0.121 38.375 38.487 0.016 0.000 1.021 101 N HN 0.375 nan 8.380 nan 0.000 0.422 102 I N 0.724 121.316 120.570 0.038 0.000 2.151 102 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 102 I C 1.952 178.089 176.117 0.035 0.000 1.080 102 I CA 1.263 62.572 61.300 0.016 0.000 1.339 102 I CB -1.487 36.514 38.000 0.001 0.000 1.039 102 I HN 0.173 nan 8.210 nan 0.000 0.409 103 Y N 0.900 121.185 120.300 -0.026 0.000 2.263 103 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 103 Y C 2.643 178.577 175.900 0.058 0.000 1.130 103 Y CA 1.098 59.226 58.100 0.047 0.000 1.179 103 Y CB -0.828 37.716 38.460 0.141 0.000 0.998 103 Y HN 0.112 nan 8.280 nan 0.000 0.532 104 A N -0.963 121.977 122.820 0.201 0.000 1.969 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 104 A C 2.411 180.061 177.584 0.110 0.000 1.169 104 A CA 1.855 53.977 52.037 0.140 0.000 0.635 104 A CB -0.868 18.202 19.000 0.117 0.000 0.810 104 A HN 0.362 nan 8.150 nan 0.000 0.445 105 S N -0.154 115.577 115.700 0.051 0.000 2.382 105 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 105 S C 2.286 176.911 174.600 0.042 0.000 1.027 105 S CA 1.122 59.321 58.200 -0.002 0.000 0.991 105 S CB -0.384 62.779 63.200 -0.062 0.000 0.823 105 S HN 0.785 nan 8.310 nan 0.000 0.469 106 A N 1.523 124.345 122.820 0.004 0.000 1.898 106 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 106 A C 2.337 179.931 177.584 0.017 0.000 1.181 106 A CA 1.606 53.629 52.037 -0.023 0.000 0.620 106 A CB -1.035 17.890 19.000 -0.125 0.000 0.819 106 A HN 0.498 nan 8.150 nan 0.000 0.442 107 A N -0.931 121.916 122.820 0.045 0.000 1.858 107 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 107 A C 2.072 179.664 177.584 0.014 0.000 1.190 107 A CA 1.550 53.598 52.037 0.019 0.000 0.617 107 A CB -0.884 18.147 19.000 0.052 0.000 0.827 107 A HN 0.703 nan 8.150 nan 0.000 0.443 108 F N 1.137 121.050 119.950 -0.061 0.000 2.087 108 F HA -0.299 4.228 4.527 0.000 0.000 0.299 108 F C 1.608 177.365 175.800 -0.072 0.000 1.100 108 F CA 2.334 60.300 58.000 -0.057 0.000 1.226 108 F CB -0.075 38.908 39.000 -0.028 0.000 0.983 108 F HN 0.246 nan 8.300 nan 0.000 0.479 109 D N -0.020 120.546 120.400 0.277 0.000 2.312 109 D HA -0.027 4.612 4.640 -0.000 0.000 0.211 109 D C 2.358 178.658 176.300 -0.000 0.000 0.964 109 D CA 1.017 55.117 54.000 0.167 0.000 0.877 109 D CB -0.776 40.098 40.800 0.124 0.000 0.924 109 D HN 0.470 nan 8.370 nan 0.000 0.515 110 G N 0.978 109.722 108.800 -0.093 0.000 2.421 110 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 110 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 110 G C 1.702 176.446 174.900 -0.261 0.000 1.171 110 G CA 1.080 46.062 45.100 -0.196 0.000 0.775 110 G HN 0.373 nan 8.290 nan 0.000 0.543 111 A N 0.739 123.346 122.820 -0.356 0.000 1.930 111 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 111 A C 2.691 180.236 177.584 -0.064 0.000 1.175 111 A CA 1.988 53.888 52.037 -0.229 0.000 0.627 111 A CB -0.947 17.889 19.000 -0.273 0.000 0.815 111 A HN 0.523 nan 8.150 nan 0.000 0.443 112 G N -1.297 107.450 108.800 -0.089 0.000 2.422 112 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 112 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 112 G C 1.503 176.440 174.900 0.062 0.000 1.140 112 G CA 1.563 46.669 45.100 0.010 0.000 0.775 112 G HN 0.430 nan 8.290 nan 0.000 0.545 113 T N -0.154 114.429 114.554 0.048 0.000 2.857 113 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 113 T C 2.348 177.109 174.700 0.102 0.000 1.048 113 T CA 1.052 63.189 62.100 0.061 0.000 1.139 113 T CB -0.459 68.431 68.868 0.037 0.000 0.874 113 T HN 0.375 nan 8.240 nan 0.000 0.455 114 c N 1.999 120.687 118.600 0.146 0.000 2.413 114 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 114 c C 2.735 177.014 174.090 0.315 0.000 1.228 114 c CA 0.942 57.429 56.329 0.263 0.000 1.731 114 c CB -0.977 41.751 42.510 0.363 0.000 2.042 114 c HN 0.448 nan 8.230 nan 0.000 0.468 115 E N 0.729 121.069 120.200 0.233 0.000 2.058 115 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 115 E C 1.710 178.428 176.600 0.197 0.000 0.997 115 E CA 1.680 58.212 56.400 0.221 0.000 0.801 115 E CB -0.698 29.094 29.700 0.155 0.000 0.746 115 E HN 0.686 nan 8.360 nan 0.000 0.450 116 D N 0.186 120.667 120.400 0.134 0.000 2.218 116 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 116 D C 1.780 178.119 176.300 0.065 0.000 0.976 116 D CA 0.657 54.711 54.000 0.089 0.000 0.853 116 D CB -0.180 40.657 40.800 0.062 0.000 0.939 116 D HN -0.004 nan 8.370 nan 0.000 0.481 117 S N -0.331 115.406 115.700 0.062 0.000 2.522 117 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 117 S C 0.749 175.224 174.600 -0.209 0.000 0.986 117 S CA 0.049 58.203 58.200 -0.077 0.000 0.929 117 S CB -0.059 63.065 63.200 -0.127 0.000 0.769 117 S HN 0.171 nan 8.310 nan 0.000 0.529 118 F N 2.404 122.353 119.950 -0.002 0.000 2.899 118 F HA 0.304 4.831 4.527 -0.000 0.000 0.308 118 F C 0.498 176.283 175.800 -0.025 0.000 1.221 118 F CA -0.508 57.480 58.000 -0.021 0.000 1.265 118 F CB 0.062 39.056 39.000 -0.010 0.000 1.253 118 F HN 0.009 nan 8.300 nan 0.000 0.534 119 E N 0.776 121.016 120.200 0.067 0.000 2.115 119 E HA 0.500 4.850 4.350 -0.000 0.000 0.282 119 E C 0.616 177.229 176.600 0.021 0.000 0.987 119 E CA -0.252 56.175 56.400 0.044 0.000 0.797 119 E CB 1.153 30.867 29.700 0.022 0.000 1.086 119 E HN 0.546 nan 8.360 nan 0.000 0.397 120 G N 4.658 113.475 108.800 0.029 0.000 2.828 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.463 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.463 120 G C -2.629 172.290 174.900 0.032 0.000 1.394 120 G CA -1.116 43.995 45.100 0.018 0.000 0.862 120 G HN 0.436 nan 8.290 nan 0.000 0.540 121 P HA 0.318 nan 4.420 nan 0.000 0.272 121 P C -2.384 174.918 177.300 0.004 0.000 1.223 121 P CA -0.888 62.227 63.100 0.025 0.000 0.784 121 P CB 0.232 31.939 31.700 0.010 0.000 0.923 122 P HA 0.208 nan 4.420 nan 0.000 0.281 122 P C -0.366 177.031 177.300 0.162 0.000 1.252 122 P CA -0.099 63.032 63.100 0.052 0.000 0.778 122 P CB 0.346 32.059 31.700 0.021 0.000 0.895 123 N N 1.744 120.515 118.700 0.118 0.000 2.482 123 N HA 0.179 4.918 4.740 -0.000 0.000 0.260 123 N C 0.395 175.920 175.510 0.025 0.000 1.236 123 N CA -0.605 52.508 53.050 0.105 0.000 0.938 123 N CB 0.627 39.123 38.487 0.016 0.000 1.128 123 N HN 0.487 nan 8.380 nan 0.000 0.448 124 I N 1.802 122.244 120.570 -0.214 0.000 2.634 124 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 124 I C -1.994 173.930 176.117 -0.322 0.000 1.124 124 I CA -1.716 59.132 61.300 -0.755 0.000 1.417 124 I CB 0.735 38.202 38.000 -0.889 0.000 1.396 124 I HN 0.392 nan 8.210 nan 0.000 0.571 125 P HA 0.093 nan 4.420 nan 0.000 0.268 125 P C 0.486 177.740 177.300 -0.077 0.000 1.204 125 P CA -0.130 62.916 63.100 -0.090 0.000 0.768 125 P CB 0.608 32.290 31.700 -0.030 0.000 0.842 126 T N 1.176 115.712 114.554 -0.031 0.000 2.685 126 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 126 T C 1.643 176.348 174.700 0.010 0.000 1.034 126 T CA 1.665 63.776 62.100 0.018 0.000 1.149 126 T CB -0.404 68.473 68.868 0.015 0.000 0.860 126 T HN 0.566 nan 8.240 nan 0.000 0.449 127 Q N -0.122 119.663 119.800 -0.026 0.000 2.112 127 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 127 Q C 2.269 178.232 176.000 -0.061 0.000 0.987 127 Q CA 1.403 57.178 55.803 -0.046 0.000 0.858 127 Q CB -0.226 28.476 28.738 -0.059 0.000 0.905 127 Q HN 0.411 nan 8.270 nan 0.000 0.420 128 L N -0.175 121.008 121.223 -0.067 0.000 2.095 128 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 128 L C 2.252 179.108 176.870 -0.023 0.000 1.080 128 L CA 2.201 56.996 54.840 -0.075 0.000 0.759 128 L CB -0.764 41.237 42.059 -0.097 0.000 0.914 128 L HN 0.350 nan 8.230 nan 0.000 0.439 129 H N -0.345 118.657 119.070 -0.113 0.000 2.319 129 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 129 H C 2.141 177.442 175.328 -0.045 0.000 1.097 129 H CA 2.432 58.433 56.048 -0.079 0.000 1.285 129 H CB -0.030 29.680 29.762 -0.086 0.000 1.368 129 H HN 0.511 nan 8.280 nan 0.000 0.495 130 Q N -0.608 119.076 119.800 -0.192 0.000 2.119 130 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 130 Q C 2.541 178.451 176.000 -0.150 0.000 0.972 130 Q CA 1.071 56.740 55.803 -0.224 0.000 0.847 130 Q CB -0.087 28.580 28.738 -0.118 0.000 0.903 130 Q HN 0.617 nan 8.270 nan 0.000 0.433 131 A N 1.358 124.122 122.820 -0.093 0.000 1.930 131 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 131 A C 1.559 179.149 177.584 0.009 0.000 1.175 131 A CA 1.632 53.639 52.037 -0.051 0.000 0.627 131 A CB -0.328 18.625 19.000 -0.078 0.000 0.815 131 A HN 0.230 nan 8.150 nan 0.000 0.443 132 D N 0.295 120.708 120.400 0.022 0.000 2.097 132 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 132 D C 1.940 178.184 176.300 -0.094 0.000 0.989 132 D CA 1.112 55.143 54.000 0.051 0.000 0.827 132 D CB -0.398 40.444 40.800 0.069 0.000 0.966 132 D HN 0.441 nan 8.370 nan 0.000 0.456 133 L N 0.507 121.633 121.223 -0.161 0.000 2.131 133 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 133 L C 2.472 179.260 176.870 -0.137 0.000 1.092 133 L CA 0.931 55.661 54.840 -0.183 0.000 0.759 133 L CB -0.292 41.621 42.059 -0.243 0.000 0.903 133 L HN 0.017 nan 8.230 nan 0.000 0.435 134 K N 0.431 120.768 120.400 -0.104 0.000 2.057 134 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 134 K C 2.168 178.734 176.600 -0.057 0.000 1.050 134 K CA 1.152 57.401 56.287 -0.064 0.000 0.935 134 K CB -0.031 32.442 32.500 -0.045 0.000 0.715 134 K HN 0.073 nan 8.250 nan 0.000 0.439 135 L N 2.081 123.271 121.223 -0.055 0.000 2.083 135 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 135 L C 1.771 178.545 176.870 -0.159 0.000 1.083 135 L CA 1.781 56.581 54.840 -0.067 0.000 0.752 135 L CB -0.343 41.687 42.059 -0.049 0.000 0.899 135 L HN 0.216 nan 8.230 nan 0.000 0.433 136 E N -0.578 119.435 120.200 -0.312 0.000 2.051 136 E HA -0.227 4.122 4.350 -0.000 0.000 0.192 136 E C 1.777 178.312 176.600 -0.108 0.000 0.991 136 E CA 1.416 57.458 56.400 -0.597 0.000 0.799 136 E CB -0.143 29.062 29.700 -0.825 0.000 0.748 136 E HN 0.552 nan 8.360 nan 0.000 0.449 137 D N 0.613 120.983 120.400 -0.049 0.000 2.117 137 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 137 D C 2.071 178.405 176.300 0.056 0.000 0.987 137 D CA 0.833 54.855 54.000 0.036 0.000 0.829 137 D CB -0.172 40.632 40.800 0.007 0.000 0.961 137 D HN 0.159 nan 8.370 nan 0.000 0.460 138 L N 0.052 121.292 121.223 0.027 0.000 2.072 138 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 138 L C 2.543 179.453 176.870 0.066 0.000 1.079 138 L CA 0.649 55.510 54.840 0.036 0.000 0.752 138 L CB -0.291 41.775 42.059 0.010 0.000 0.906 138 L HN 0.111 nan 8.230 nan 0.000 0.436 139 C N -0.330 119.024 119.300 0.091 0.000 2.435 139 C HA -0.151 4.309 4.460 -0.000 0.000 0.279 139 C C 2.427 177.528 174.990 0.184 0.000 1.321 139 C CA 0.744 59.852 59.018 0.150 0.000 1.752 139 C CB -0.696 27.171 27.740 0.213 0.000 1.959 139 C HN 0.538 nan 8.230 nan 0.000 0.500 140 D N 0.817 121.350 120.400 0.222 0.000 2.178 140 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 140 D C 1.842 178.192 176.300 0.083 0.000 0.980 140 D CA 0.985 55.079 54.000 0.158 0.000 0.842 140 D CB -0.203 40.708 40.800 0.186 0.000 0.948 140 D HN 0.464 nan 8.370 nan 0.000 0.472 141 I N -0.455 120.162 120.570 0.078 0.000 2.226 141 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 141 I C 2.334 178.481 176.117 0.050 0.000 1.100 141 I CA 0.590 61.925 61.300 0.058 0.000 1.374 141 I CB -0.243 37.795 38.000 0.064 0.000 1.057 141 I HN -0.040 nan 8.210 nan 0.000 0.413 142 V N 1.023 120.974 119.914 0.062 0.000 2.343 142 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 142 V C 2.402 178.522 176.094 0.043 0.000 1.051 142 V CA 1.659 63.994 62.300 0.058 0.000 1.036 142 V CB -0.562 31.305 31.823 0.074 0.000 0.654 142 V HN 0.365 nan 8.190 nan 0.000 0.451 143 L N -0.476 120.772 121.223 0.041 0.000 2.046 143 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 143 L C 2.490 179.356 176.870 -0.006 0.000 1.077 143 L CA 1.153 56.000 54.840 0.012 0.000 0.747 143 L CB -0.663 41.386 42.059 -0.017 0.000 0.896 143 L HN 0.188 nan 8.230 nan 0.000 0.432 144 V N 0.097 120.010 119.914 -0.003 0.000 2.343 144 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 144 V C 2.297 178.372 176.094 -0.031 0.000 1.051 144 V CA 1.805 64.096 62.300 -0.016 0.000 1.036 144 V CB -0.268 31.551 31.823 -0.007 0.000 0.654 144 V HN 0.318 nan 8.190 nan 0.000 0.451 145 I N 0.890 121.444 120.570 -0.026 0.000 2.252 145 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 145 I C 2.694 178.756 176.117 -0.092 0.000 1.102 145 I CA 1.737 63.005 61.300 -0.053 0.000 1.385 145 I CB -0.478 37.506 38.000 -0.027 0.000 1.064 145 I HN 0.493 nan 8.210 nan 0.000 0.414 146 S N 1.116 116.783 115.700 -0.055 0.000 2.400 146 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 146 S C 1.687 176.242 174.600 -0.076 0.000 1.025 146 S CA 1.363 59.528 58.200 -0.058 0.000 0.993 146 S CB -0.451 62.762 63.200 0.023 0.000 0.808 146 S HN 0.428 nan 8.310 nan 0.000 0.478 147 N N 1.453 120.118 118.700 -0.058 0.000 2.416 147 N HA 0.231 4.971 4.740 -0.000 0.000 0.177 147 N C 1.580 177.048 175.510 -0.070 0.000 1.036 147 N CA 0.702 53.723 53.050 -0.048 0.000 0.901 147 N CB -0.416 38.051 38.487 -0.034 0.000 0.976 147 N HN 0.428 nan 8.380 nan 0.000 0.444 148 L N 0.408 121.574 121.223 -0.094 0.000 2.240 148 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 148 L C 0.669 177.450 176.870 -0.148 0.000 1.106 148 L CA 0.169 54.949 54.840 -0.100 0.000 0.793 148 L CB -0.197 41.806 42.059 -0.094 0.000 0.927 148 L HN 0.023 nan 8.230 nan 0.000 0.446 149 L N 1.091 122.155 121.223 -0.264 0.000 2.483 149 L HA 0.085 4.425 4.340 -0.000 0.000 0.276 149 L C -1.455 175.251 176.870 -0.273 0.000 1.213 149 L CA -1.517 53.052 54.840 -0.452 0.000 0.843 149 L CB -0.122 41.271 42.059 -1.111 0.000 1.107 149 L HN -0.064 nan 8.230 nan 0.000 0.487 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.132 63.100 0.054 0.000 0.800 150 P CB 0.000 31.754 31.700 0.091 0.000 0.726