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 1vfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGGET ERVETYRGTT DATA SEQUENCE VKMELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDEA AVTPVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 1.085 121.505 120.400 0.034 0.000 2.477 2 K HA 0.810 5.124 4.320 -0.011 0.000 0.255 2 K C -1.917 174.709 176.600 0.043 0.000 0.952 2 K CA -0.822 55.489 56.287 0.040 0.000 0.826 2 K CB 2.731 35.260 32.500 0.048 0.000 1.331 2 K HN 0.699 nan 8.250 nan 0.000 0.437 3 L N 2.788 124.038 121.223 0.046 0.000 2.298 3 L HA 0.520 4.854 4.340 -0.011 0.000 0.284 3 L C -0.912 175.998 176.870 0.066 0.000 1.013 3 L CA -0.325 54.545 54.840 0.049 0.000 0.824 3 L CB 0.693 42.777 42.059 0.041 0.000 1.221 3 L HN 0.532 nan 8.230 nan 0.000 0.418 4 I N 5.771 126.382 120.570 0.069 0.000 2.331 4 I HA 0.376 4.540 4.170 -0.011 0.000 0.292 4 I C -0.674 175.499 176.117 0.093 0.000 0.998 4 I CA -0.701 60.649 61.300 0.083 0.000 1.267 4 I CB 1.625 39.666 38.000 0.068 0.000 1.386 4 I HN 0.262 nan 8.210 nan 0.000 0.476 5 V N 6.264 126.264 119.914 0.142 0.000 2.378 5 V HA 0.663 4.777 4.120 -0.011 0.000 0.288 5 V C 0.119 176.321 176.094 0.181 0.000 1.016 5 V CA -0.467 61.927 62.300 0.156 0.000 0.840 5 V CB 1.425 33.354 31.823 0.176 0.000 0.994 5 V HN 0.817 nan 8.190 nan 0.000 0.431 6 A N 6.494 129.379 122.820 0.109 0.000 2.355 6 A HA 0.886 5.200 4.320 -0.011 0.000 0.317 6 A C -0.882 176.743 177.584 0.067 0.000 1.094 6 A CA -0.548 51.530 52.037 0.068 0.000 0.764 6 A CB 1.043 20.057 19.000 0.024 0.000 1.230 6 A HN 0.599 nan 8.150 nan 0.000 0.448 7 I N 3.823 124.429 120.570 0.059 0.000 2.355 7 I HA 0.469 4.633 4.170 -0.011 0.000 0.288 7 I C 0.074 176.200 176.117 0.015 0.000 0.999 7 I CA -0.376 60.956 61.300 0.054 0.000 1.163 7 I CB 0.699 38.749 38.000 0.083 0.000 1.316 7 I HN 0.548 nan 8.210 nan 0.000 0.454 8 V N 4.415 124.334 119.914 0.009 0.000 3.102 8 V HA 0.653 4.766 4.120 -0.011 0.000 0.312 8 V C 0.006 176.097 176.094 -0.006 0.000 1.135 8 V CA -1.299 60.995 62.300 -0.009 0.000 1.022 8 V CB 2.113 33.924 31.823 -0.019 0.000 1.056 8 V HN 0.653 nan 8.190 nan 0.000 0.436 9 R N 1.934 122.424 120.500 -0.016 0.000 2.543 9 R HA 0.314 4.647 4.340 -0.011 0.000 0.277 9 R C -1.845 174.450 176.300 -0.009 0.000 1.074 9 R CA -1.089 55.003 56.100 -0.014 0.000 1.076 9 R CB 0.725 31.009 30.300 -0.027 0.000 0.993 9 R HN 0.570 nan 8.270 nan 0.000 0.459 10 P HA -0.221 nan 4.420 nan 0.000 0.216 10 P C 0.571 177.868 177.300 -0.006 0.000 1.150 10 P CA 1.226 64.327 63.100 0.002 0.000 0.837 10 P CB 0.181 31.887 31.700 0.011 0.000 0.786 11 E N -0.426 119.768 120.200 -0.009 0.000 2.409 11 E HA -0.129 4.215 4.350 -0.011 0.000 0.198 11 E C 1.149 177.738 176.600 -0.018 0.000 1.024 11 E CA 0.959 57.352 56.400 -0.012 0.000 0.861 11 E CB -0.520 29.172 29.700 -0.013 0.000 0.788 11 E HN 0.246 nan 8.360 nan 0.000 0.521 12 K N 0.424 120.810 120.400 -0.022 0.000 2.353 12 K HA 0.132 4.446 4.320 -0.011 0.000 0.195 12 K C 1.851 178.429 176.600 -0.037 0.000 1.031 12 K CA -0.172 56.097 56.287 -0.030 0.000 1.079 12 K CB -0.021 32.460 32.500 -0.032 0.000 0.857 12 K HN 0.099 nan 8.250 nan 0.000 0.535 13 L N 2.256 123.460 121.223 -0.032 0.000 1.990 13 L HA -0.211 4.123 4.340 -0.011 0.000 0.213 13 L C 1.489 178.322 176.870 -0.061 0.000 1.072 13 L CA 1.882 56.697 54.840 -0.041 0.000 0.755 13 L CB -0.612 41.432 42.059 -0.024 0.000 0.889 13 L HN 0.137 nan 8.230 nan 0.000 0.432 14 N N -0.023 118.650 118.700 -0.045 0.000 2.104 14 N HA -0.203 4.531 4.740 -0.011 0.000 0.190 14 N C 1.691 177.156 175.510 -0.074 0.000 1.024 14 N CA 1.799 54.819 53.050 -0.051 0.000 0.853 14 N CB -0.281 38.192 38.487 -0.022 0.000 1.008 14 N HN 0.588 nan 8.380 nan 0.000 0.424 15 E N 0.406 120.570 120.200 -0.060 0.000 2.110 15 E HA -0.082 4.262 4.350 -0.011 0.000 0.193 15 E C 2.013 178.558 176.600 -0.092 0.000 0.988 15 E CA 0.725 57.088 56.400 -0.061 0.000 0.804 15 E CB 0.013 29.686 29.700 -0.044 0.000 0.745 15 E HN 0.083 nan 8.360 nan 0.000 0.458 16 V N 1.584 121.437 119.914 -0.101 0.000 2.307 16 V HA -0.238 3.876 4.120 -0.011 0.000 0.245 16 V C 2.307 178.268 176.094 -0.222 0.000 1.045 16 V CA 1.439 63.665 62.300 -0.123 0.000 1.024 16 V CB -0.424 31.342 31.823 -0.095 0.000 0.651 16 V HN 0.258 nan 8.190 nan 0.000 0.449 17 L N -0.560 120.484 121.223 -0.299 0.000 2.046 17 L HA -0.212 4.122 4.340 -0.011 0.000 0.208 17 L C 2.580 178.951 176.870 -0.831 0.000 1.077 17 L CA 1.721 56.176 54.840 -0.641 0.000 0.747 17 L CB -0.601 41.139 42.059 -0.532 0.000 0.896 17 L HN 0.290 nan 8.230 nan 0.000 0.432 18 K N -0.033 120.141 120.400 -0.376 0.000 2.057 18 K HA -0.122 4.191 4.320 -0.011 0.000 0.206 18 K C 2.247 178.775 176.600 -0.120 0.000 1.050 18 K CA 1.300 57.481 56.287 -0.178 0.000 0.935 18 K CB -0.226 32.243 32.500 -0.052 0.000 0.715 18 K HN 0.276 nan 8.250 nan 0.000 0.439 19 A N 1.189 123.933 122.820 -0.127 0.000 1.902 19 A HA -0.126 4.187 4.320 -0.011 0.000 0.217 19 A C 2.087 179.641 177.584 -0.050 0.000 1.181 19 A CA 1.215 53.214 52.037 -0.063 0.000 0.623 19 A CB -0.577 18.388 19.000 -0.058 0.000 0.818 19 A HN 0.153 nan 8.150 nan 0.000 0.443 20 L N -1.579 119.560 121.223 -0.139 0.000 2.017 20 L HA -0.158 4.175 4.340 -0.011 0.000 0.208 20 L C 2.476 179.414 176.870 0.115 0.000 1.073 20 L CA 1.147 55.952 54.840 -0.058 0.000 0.745 20 L CB -0.584 41.387 42.059 -0.145 0.000 0.894 20 L HN 0.349 nan 8.230 nan 0.000 0.432 21 F N 0.109 120.073 119.950 0.023 0.000 2.134 21 F HA -0.243 4.279 4.527 -0.008 0.000 0.299 21 F C 2.717 178.534 175.800 0.028 0.000 1.097 21 F CA 1.173 59.184 58.000 0.018 0.000 1.264 21 F CB -1.173 37.833 39.000 0.010 0.000 1.001 21 F HN 0.200 nan 8.300 nan 0.000 0.479 22 Q N 0.180 120.102 119.800 0.204 0.000 2.297 22 Q HA -0.109 4.224 4.340 -0.011 0.000 0.208 22 Q C 1.641 177.715 176.000 0.123 0.000 0.981 22 Q CA 1.308 57.188 55.803 0.128 0.000 0.876 22 Q CB -0.154 28.630 28.738 0.078 0.000 0.921 22 Q HN 0.323 nan 8.270 nan 0.000 0.446 23 A N -0.068 122.837 122.820 0.142 0.000 2.379 23 A HA 0.107 4.421 4.320 -0.011 0.000 0.236 23 A C -0.062 177.681 177.584 0.264 0.000 1.272 23 A CA 0.385 52.525 52.037 0.171 0.000 0.886 23 A CB -0.005 19.083 19.000 0.146 0.000 0.962 23 A HN 0.574 nan 8.150 nan 0.000 0.504 24 E N -1.959 118.362 120.200 0.201 0.000 3.413 24 E HA -0.141 4.203 4.350 -0.011 0.000 0.300 24 E C -0.575 176.032 176.600 0.011 0.000 0.891 24 E CA 0.637 57.113 56.400 0.127 0.000 1.050 24 E CB -1.984 27.833 29.700 0.196 0.000 1.534 24 E HN 0.312 nan 8.360 nan 0.000 0.436 25 V N 1.862 121.845 119.914 0.115 0.000 2.247 25 V HA 0.155 4.269 4.120 -0.011 0.000 0.262 25 V C 1.252 177.459 176.094 0.189 0.000 1.096 25 V CA -0.299 62.050 62.300 0.080 0.000 0.895 25 V CB 0.700 32.601 31.823 0.130 0.000 1.141 25 V HN 0.177 nan 8.190 nan 0.000 0.478 26 R N 2.882 123.422 120.500 0.067 0.000 2.048 26 R HA 0.151 4.484 4.340 -0.011 0.000 0.221 26 R C 1.450 177.787 176.300 0.061 0.000 1.174 26 R CA 0.798 56.913 56.100 0.025 0.000 0.971 26 R CB -0.382 29.845 30.300 -0.122 0.000 0.863 26 R HN 0.620 nan 8.270 nan 0.000 0.439 27 G N 3.024 111.828 108.800 0.008 0.000 2.334 27 G HA2 0.411 4.365 3.960 -0.011 0.000 0.261 27 G HA3 0.411 4.365 3.960 -0.011 0.000 0.261 27 G C -0.249 174.682 174.900 0.052 0.000 1.257 27 G CA -0.067 45.044 45.100 0.017 0.000 0.935 27 G HN 0.197 nan 8.290 nan 0.000 0.480 28 L N 0.039 121.304 121.223 0.071 0.000 2.838 28 L HA 0.920 5.253 4.340 -0.011 0.000 0.266 28 L C -0.243 176.666 176.870 0.064 0.000 1.040 28 L CA -1.038 53.845 54.840 0.071 0.000 0.906 28 L CB 1.524 43.640 42.059 0.095 0.000 1.501 28 L HN 0.591 nan 8.230 nan 0.000 0.407 29 T N -0.340 114.246 114.554 0.053 0.000 2.896 29 T HA 0.918 5.262 4.350 -0.011 0.000 0.297 29 T C -0.855 173.870 174.700 0.042 0.000 1.108 29 T CA -0.480 61.647 62.100 0.046 0.000 1.004 29 T CB 1.809 70.698 68.868 0.035 0.000 1.159 29 T HN 1.562 nan 8.240 nan 0.000 0.499 30 L N -1.150 120.096 121.223 0.039 0.000 2.479 30 L HA 1.019 5.352 4.340 -0.011 0.000 0.255 30 L C -0.614 176.274 176.870 0.029 0.000 1.026 30 L CA -0.877 53.983 54.840 0.033 0.000 0.842 30 L CB 1.871 43.949 42.059 0.031 0.000 1.444 30 L HN 1.155 nan 8.230 nan 0.000 0.409 31 S N -0.604 115.112 115.700 0.027 0.000 2.587 31 S HA 0.810 5.274 4.470 -0.011 0.000 0.269 31 S C -1.022 173.593 174.600 0.025 0.000 1.154 31 S CA -1.068 57.147 58.200 0.024 0.000 0.824 31 S CB 1.627 64.841 63.200 0.023 0.000 1.118 31 S HN 0.754 nan 8.310 nan 0.000 0.462 32 R N 0.598 121.112 120.500 0.023 0.000 2.357 32 R HA 0.766 5.100 4.340 -0.011 0.000 0.296 32 R C 0.002 176.318 176.300 0.027 0.000 1.052 32 R CA -0.200 55.915 56.100 0.025 0.000 0.988 32 R CB 1.091 31.405 30.300 0.023 0.000 1.025 32 R HN 0.894 nan 8.270 nan 0.000 0.469 33 V N -0.858 119.075 119.914 0.032 0.000 3.160 33 V HA 0.604 4.718 4.120 -0.011 0.000 0.310 33 V C -1.007 175.111 176.094 0.040 0.000 1.181 33 V CA -1.160 61.160 62.300 0.034 0.000 1.047 33 V CB 2.510 34.356 31.823 0.038 0.000 1.068 33 V HN 0.419 nan 8.190 nan 0.000 0.441 34 Q N 0.632 120.455 119.800 0.039 0.000 2.282 34 Q HA 0.818 5.152 4.340 -0.011 0.000 0.260 34 Q C -0.041 175.996 176.000 0.063 0.000 0.964 34 Q CA 0.184 56.013 55.803 0.043 0.000 0.880 34 Q CB 1.848 30.600 28.738 0.022 0.000 1.286 34 Q HN 1.309 nan 8.270 nan 0.000 0.445 35 G N 0.369 109.223 108.800 0.090 0.000 2.708 35 G HA2 0.488 4.442 3.960 -0.011 0.000 0.289 35 G HA3 0.488 4.442 3.960 -0.011 0.000 0.289 35 G C -1.959 173.051 174.900 0.183 0.000 1.416 35 G CA -0.462 44.709 45.100 0.118 0.000 0.829 35 G HN 0.588 nan 8.290 nan 0.000 0.480 36 H N -1.429 117.696 119.070 0.093 0.000 3.018 36 H HA 0.649 5.197 4.556 -0.013 0.000 0.334 36 H C 0.081 175.462 175.328 0.090 0.000 0.983 36 H CA 0.284 56.400 56.048 0.113 0.000 1.363 36 H CB 1.359 31.169 29.762 0.081 0.000 1.668 36 H HN 0.855 nan 8.280 nan 0.000 0.513 37 G N 2.002 110.584 108.800 -0.363 0.000 2.735 37 G HA2 0.621 4.575 3.960 -0.011 0.000 0.301 37 G HA3 0.621 4.575 3.960 -0.011 0.000 0.301 37 G C -0.030 174.709 174.900 -0.269 0.000 1.279 37 G CA -0.462 44.518 45.100 -0.200 0.000 1.019 37 G HN 1.154 nan 8.290 nan 0.000 0.497 38 G N -0.825 107.906 108.800 -0.114 0.000 2.828 38 G HA2 -0.104 3.849 3.960 -0.011 0.000 0.463 38 G HA3 -0.104 3.849 3.960 -0.011 0.000 0.463 38 G C -0.093 174.800 174.900 -0.012 0.000 1.394 38 G CA 0.040 45.094 45.100 -0.076 0.000 0.862 38 G HN 0.800 nan 8.290 nan 0.000 0.540 39 E N -0.059 120.151 120.200 0.016 0.000 3.105 39 E HA 0.385 4.728 4.350 -0.011 0.000 0.219 39 E C -0.044 176.595 176.600 0.066 0.000 1.064 39 E CA -0.126 56.306 56.400 0.054 0.000 1.342 39 E CB 0.900 30.615 29.700 0.025 0.000 1.295 39 E HN 0.397 nan 8.360 nan 0.000 0.438 40 T N 1.019 115.644 114.554 0.119 0.000 2.885 40 T HA 0.404 4.748 4.350 -0.011 0.000 0.285 40 T C -0.466 174.380 174.700 0.243 0.000 1.019 40 T CA -0.546 61.630 62.100 0.126 0.000 1.010 40 T CB 1.850 70.769 68.868 0.085 0.000 1.022 40 T HN 0.099 nan 8.240 nan 0.000 0.466 41 E N 1.107 121.378 120.200 0.119 0.000 2.390 41 E HA 0.372 4.716 4.350 -0.011 0.000 0.277 41 E C -0.738 175.897 176.600 0.059 0.000 0.939 41 E CA -1.005 55.438 56.400 0.072 0.000 0.769 41 E CB 2.385 32.101 29.700 0.028 0.000 1.251 41 E HN 0.379 nan 8.360 nan 0.000 0.450 42 R N 0.686 121.220 120.500 0.056 0.000 2.531 42 R HA 0.181 4.515 4.340 -0.011 0.000 0.273 42 R C 1.115 177.454 176.300 0.066 0.000 1.070 42 R CA -0.335 55.798 56.100 0.055 0.000 1.112 42 R CB 0.717 31.048 30.300 0.051 0.000 1.049 42 R HN 0.287 nan 8.270 nan 0.000 0.508 43 V N 2.130 122.081 119.914 0.062 0.000 2.332 43 V HA -0.276 3.838 4.120 -0.011 0.000 0.248 43 V C 1.943 178.094 176.094 0.096 0.000 1.055 43 V CA 1.934 64.287 62.300 0.089 0.000 1.038 43 V CB -0.551 31.310 31.823 0.064 0.000 0.651 43 V HN 0.769 nan 8.190 nan 0.000 0.450 44 E N -0.250 119.984 120.200 0.057 0.000 2.153 44 E HA -0.180 4.164 4.350 -0.011 0.000 0.194 44 E C 2.256 178.874 176.600 0.030 0.000 0.988 44 E CA 1.702 58.124 56.400 0.036 0.000 0.811 44 E CB -0.283 29.430 29.700 0.022 0.000 0.746 44 E HN 0.618 nan 8.360 nan 0.000 0.466 45 T N 0.401 114.979 114.554 0.040 0.000 2.737 45 T HA -0.181 4.163 4.350 -0.011 0.000 0.265 45 T C 1.578 176.310 174.700 0.054 0.000 1.038 45 T CA 1.066 63.179 62.100 0.022 0.000 1.144 45 T CB -0.431 68.435 68.868 -0.004 0.000 0.866 45 T HN 0.240 nan 8.240 nan 0.000 0.434 46 Y N 2.019 122.302 120.300 -0.030 0.000 2.333 46 Y HA -0.010 4.538 4.550 -0.004 0.000 0.290 46 Y C 2.403 178.293 175.900 -0.016 0.000 1.144 46 Y CA 0.942 59.029 58.100 -0.022 0.000 1.228 46 Y CB -0.224 38.229 38.460 -0.011 0.000 0.985 46 Y HN -0.018 nan 8.280 nan 0.000 0.542 47 R N -0.213 120.257 120.500 -0.050 0.000 2.323 47 R HA 0.048 4.381 4.340 -0.011 0.000 0.198 47 R C 1.590 177.817 176.300 -0.123 0.000 0.988 47 R CA 0.809 56.840 56.100 -0.116 0.000 1.041 47 R CB -0.472 29.813 30.300 -0.026 0.000 0.926 47 R HN 0.548 nan 8.270 nan 0.000 0.476 48 G N -0.447 108.290 108.800 -0.105 0.000 2.196 48 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.268 48 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.268 48 G C 0.783 175.650 174.900 -0.054 0.000 0.975 48 G CA 1.087 46.137 45.100 -0.084 0.000 0.648 48 G HN 0.438 nan 8.290 nan 0.000 0.538 49 T N 0.370 114.899 114.554 -0.042 0.000 3.055 49 T HA 0.284 4.627 4.350 -0.011 0.000 0.265 49 T C 0.955 175.642 174.700 -0.022 0.000 1.111 49 T CA 1.763 63.846 62.100 -0.029 0.000 1.118 49 T CB 0.167 69.022 68.868 -0.021 0.000 0.909 49 T HN 0.571 nan 8.240 nan 0.000 0.501 50 T N 0.299 114.840 114.554 -0.021 0.000 2.894 50 T HA 0.538 4.882 4.350 -0.011 0.000 0.309 50 T C -0.876 173.809 174.700 -0.026 0.000 1.208 50 T CA -0.554 61.534 62.100 -0.019 0.000 1.016 50 T CB 2.641 71.504 68.868 -0.009 0.000 1.192 50 T HN -0.198 nan 8.240 nan 0.000 0.491 51 V N 2.243 122.139 119.914 -0.030 0.000 3.214 51 V HA 0.206 4.319 4.120 -0.011 0.000 0.433 51 V C 0.675 176.743 176.094 -0.044 0.000 1.469 51 V CA -0.544 61.730 62.300 -0.044 0.000 1.825 51 V CB 0.337 32.133 31.823 -0.046 0.000 1.245 51 V HN 0.706 nan 8.190 nan 0.000 0.637 52 K N 1.115 121.495 120.400 -0.034 0.000 2.293 52 K HA 0.266 4.580 4.320 -0.011 0.000 0.198 52 K C 1.544 178.111 176.600 -0.056 0.000 1.066 52 K CA 0.560 56.826 56.287 -0.034 0.000 1.070 52 K CB -0.047 32.444 32.500 -0.015 0.000 1.374 52 K HN 0.438 nan 8.250 nan 0.000 0.461 53 M N 1.665 121.248 119.600 -0.028 0.000 3.224 53 M HA 0.053 4.526 4.480 -0.011 0.000 0.188 53 M C -0.183 176.099 176.300 -0.030 0.000 1.319 53 M CA 1.215 56.496 55.300 -0.031 0.000 1.355 53 M CB -0.319 32.322 32.600 0.069 0.000 1.588 53 M HN 0.189 nan 8.290 nan 0.000 0.426 54 E N 1.162 121.309 120.200 -0.087 0.000 2.340 54 E HA 0.349 4.693 4.350 -0.011 0.000 0.198 54 E C 0.555 177.142 176.600 -0.022 0.000 0.961 54 E CA 0.404 56.803 56.400 -0.001 0.000 0.905 54 E CB 0.666 30.292 29.700 -0.124 0.000 0.884 54 E HN 0.596 nan 8.360 nan 0.000 0.491 55 L N 1.725 122.806 121.223 -0.236 0.000 2.322 55 L HA 0.356 4.690 4.340 -0.011 0.000 0.279 55 L C 0.029 176.593 176.870 -0.510 0.000 1.036 55 L CA -0.462 54.259 54.840 -0.199 0.000 0.807 55 L CB 1.173 43.187 42.059 -0.074 0.000 1.226 55 L HN 0.007 nan 8.230 nan 0.000 0.433 56 H N 0.932 120.042 119.070 0.066 0.000 2.895 56 H HA 0.239 4.792 4.556 -0.006 0.000 0.373 56 H C -1.109 174.238 175.328 0.030 0.000 1.174 56 H CA -0.769 55.303 56.048 0.040 0.000 1.144 56 H CB 2.448 32.228 29.762 0.029 0.000 1.793 56 H HN 0.555 nan 8.280 nan 0.000 0.551 57 E N 2.088 122.368 120.200 0.133 0.000 2.384 57 E HA 0.115 4.459 4.350 -0.011 0.000 0.266 57 E C -0.601 176.045 176.600 0.077 0.000 1.012 57 E CA -0.220 56.229 56.400 0.081 0.000 0.901 57 E CB 0.457 30.191 29.700 0.056 0.000 0.967 57 E HN 0.319 nan 8.360 nan 0.000 0.435 58 K N 2.132 122.567 120.400 0.059 0.000 2.439 58 K HA 0.487 4.800 4.320 -0.011 0.000 0.260 58 K C -1.287 175.334 176.600 0.035 0.000 1.032 58 K CA -0.957 55.357 56.287 0.045 0.000 0.882 58 K CB 1.971 34.501 32.500 0.050 0.000 1.420 58 K HN 0.306 nan 8.250 nan 0.000 0.455 59 V N 1.361 121.291 119.914 0.027 0.000 2.495 59 V HA 0.431 4.545 4.120 -0.011 0.000 0.298 59 V C -0.082 176.030 176.094 0.030 0.000 1.031 59 V CA -0.900 61.414 62.300 0.024 0.000 0.871 59 V CB 1.694 33.525 31.823 0.014 0.000 0.988 59 V HN 0.581 nan 8.190 nan 0.000 0.432 60 R N 4.283 124.804 120.500 0.035 0.000 2.265 60 R HA 0.662 4.996 4.340 -0.011 0.000 0.328 60 R C -1.679 174.645 176.300 0.039 0.000 0.969 60 R CA -0.599 55.528 56.100 0.045 0.000 0.832 60 R CB 0.908 31.236 30.300 0.047 0.000 1.139 60 R HN 0.603 nan 8.270 nan 0.000 0.457 61 L N 3.148 124.396 121.223 0.041 0.000 2.317 61 L HA 0.443 4.777 4.340 -0.011 0.000 0.281 61 L C -0.264 176.636 176.870 0.049 0.000 1.024 61 L CA -0.240 54.622 54.840 0.037 0.000 0.810 61 L CB 1.828 43.901 42.059 0.023 0.000 1.240 61 L HN 0.630 nan 8.230 nan 0.000 0.427 62 E N 3.407 123.635 120.200 0.046 0.000 2.216 62 E HA 0.653 4.997 4.350 -0.011 0.000 0.260 62 E C -1.532 175.096 176.600 0.047 0.000 0.880 62 E CA -0.389 56.040 56.400 0.048 0.000 0.765 62 E CB 1.178 30.902 29.700 0.040 0.000 1.174 62 E HN 0.473 nan 8.360 nan 0.000 0.417 63 I N 3.288 123.888 120.570 0.049 0.000 2.478 63 I HA 0.403 4.567 4.170 -0.011 0.000 0.287 63 I C 0.274 176.417 176.117 0.043 0.000 1.042 63 I CA -0.949 60.380 61.300 0.047 0.000 1.067 63 I CB 2.197 40.228 38.000 0.052 0.000 1.233 63 I HN 0.553 nan 8.210 nan 0.000 0.431 64 G N 5.635 114.454 108.800 0.032 0.000 2.339 64 G HA2 0.593 4.546 3.960 -0.011 0.000 0.287 64 G HA3 0.593 4.546 3.960 -0.011 0.000 0.287 64 G C -0.417 174.494 174.900 0.018 0.000 1.163 64 G CA -0.353 44.762 45.100 0.025 0.000 0.872 64 G HN 0.557 nan 8.290 nan 0.000 0.464 65 V N 0.186 120.120 119.914 0.033 0.000 3.007 65 V HA 0.878 4.992 4.120 -0.011 0.000 0.311 65 V C 0.187 176.319 176.094 0.063 0.000 1.120 65 V CA -0.671 61.656 62.300 0.046 0.000 0.980 65 V CB 1.457 33.344 31.823 0.106 0.000 1.033 65 V HN 1.013 nan 8.190 nan 0.000 0.429 66 S N 1.091 116.844 115.700 0.088 0.000 2.632 66 S HA 0.374 4.838 4.470 -0.011 0.000 0.267 66 S C 0.791 175.476 174.600 0.142 0.000 1.276 66 S CA -0.178 58.084 58.200 0.104 0.000 0.998 66 S CB 1.128 64.399 63.200 0.119 0.000 0.953 66 S HN 0.837 nan 8.310 nan 0.000 0.547 67 E N 1.289 121.544 120.200 0.093 0.000 2.086 67 E HA -0.112 4.232 4.350 -0.011 0.000 0.200 67 E C -0.558 176.080 176.600 0.065 0.000 1.012 67 E CA 1.656 58.096 56.400 0.068 0.000 0.812 67 E CB -2.184 27.539 29.700 0.039 0.000 0.743 67 E HN 0.608 nan 8.360 nan 0.000 0.453 68 P HA -0.106 nan 4.420 nan 0.000 0.219 68 P C 0.901 178.104 177.300 -0.163 0.000 1.146 68 P CA 0.953 64.031 63.100 -0.037 0.000 0.808 68 P CB -0.127 31.561 31.700 -0.021 0.000 0.779 69 F N -2.088 117.867 119.950 0.007 0.000 2.765 69 F HA 0.018 4.538 4.527 -0.011 0.000 0.302 69 F C 1.989 177.796 175.800 0.011 0.000 1.111 69 F CA 0.180 58.187 58.000 0.011 0.000 1.359 69 F CB -0.584 38.425 39.000 0.015 0.000 1.097 69 F HN -0.289 nan 8.300 nan 0.000 0.577 70 V N 0.282 120.262 119.914 0.110 0.000 2.261 70 V HA -0.317 3.796 4.120 -0.011 0.000 0.246 70 V C 2.583 178.698 176.094 0.035 0.000 1.047 70 V CA 2.022 64.367 62.300 0.074 0.000 1.015 70 V CB -0.471 31.380 31.823 0.048 0.000 0.642 70 V HN 0.265 nan 8.190 nan 0.000 0.446 71 K N 0.266 120.663 120.400 -0.005 0.000 2.009 71 K HA -0.179 4.135 4.320 -0.011 0.000 0.210 71 K C -0.119 176.469 176.600 -0.021 0.000 1.049 71 K CA 1.962 58.236 56.287 -0.022 0.000 0.929 71 K CB -1.134 31.340 32.500 -0.044 0.000 0.714 71 K HN 0.400 nan 8.250 nan 0.000 0.440 72 P HA -0.089 nan 4.420 nan 0.000 0.216 72 P C 0.867 178.192 177.300 0.041 0.000 1.150 72 P CA 1.420 64.509 63.100 -0.018 0.000 0.837 72 P CB -0.022 31.637 31.700 -0.067 0.000 0.786 73 T N -0.828 113.774 114.554 0.080 0.000 2.737 73 T HA -0.077 4.267 4.350 -0.011 0.000 0.265 73 T C 1.880 176.602 174.700 0.036 0.000 1.038 73 T CA 1.110 63.260 62.100 0.082 0.000 1.144 73 T CB -1.034 67.900 68.868 0.109 0.000 0.866 73 T HN -0.124 nan 8.240 nan 0.000 0.434 74 V N 1.596 121.524 119.914 0.024 0.000 2.287 74 V HA -0.190 3.924 4.120 -0.011 0.000 0.248 74 V C 2.618 178.706 176.094 -0.009 0.000 1.053 74 V CA 2.123 64.424 62.300 0.002 0.000 1.027 74 V CB -0.622 31.198 31.823 -0.005 0.000 0.646 74 V HN 0.470 nan 8.190 nan 0.000 0.447 75 E N 0.685 120.880 120.200 -0.008 0.000 2.085 75 E HA -0.201 4.142 4.350 -0.011 0.000 0.194 75 E C 2.086 178.678 176.600 -0.013 0.000 0.994 75 E CA 1.711 58.103 56.400 -0.014 0.000 0.801 75 E CB -0.462 29.228 29.700 -0.016 0.000 0.743 75 E HN 0.526 nan 8.360 nan 0.000 0.453 76 A N 0.501 123.318 122.820 -0.004 0.000 1.902 76 A HA -0.143 4.170 4.320 -0.011 0.000 0.217 76 A C 2.329 179.899 177.584 -0.024 0.000 1.181 76 A CA 1.636 53.668 52.037 -0.009 0.000 0.623 76 A CB -0.697 18.305 19.000 0.003 0.000 0.818 76 A HN 0.375 nan 8.150 nan 0.000 0.443 77 I N -0.386 120.170 120.570 -0.023 0.000 2.252 77 I HA -0.232 3.932 4.170 -0.011 0.000 0.245 77 I C 2.347 178.443 176.117 -0.035 0.000 1.102 77 I CA 0.980 62.260 61.300 -0.033 0.000 1.385 77 I CB -0.366 37.618 38.000 -0.027 0.000 1.064 77 I HN 0.275 nan 8.210 nan 0.000 0.414 78 L N 0.658 121.861 121.223 -0.033 0.000 2.042 78 L HA -0.238 4.096 4.340 -0.011 0.000 0.210 78 L C 2.699 179.549 176.870 -0.034 0.000 1.076 78 L CA 1.387 56.205 54.840 -0.037 0.000 0.749 78 L CB -0.663 41.374 42.059 -0.036 0.000 0.893 78 L HN 0.268 nan 8.230 nan 0.000 0.432 79 K N 0.607 120.989 120.400 -0.029 0.000 2.031 79 K HA -0.141 4.173 4.320 -0.011 0.000 0.205 79 K C 2.056 178.638 176.600 -0.030 0.000 1.049 79 K CA 1.471 57.742 56.287 -0.027 0.000 0.939 79 K CB 0.012 32.499 32.500 -0.022 0.000 0.717 79 K HN 0.255 nan 8.250 nan 0.000 0.438 80 A N 0.652 123.452 122.820 -0.033 0.000 1.970 80 A HA 0.065 4.379 4.320 -0.011 0.000 0.216 80 A C 2.108 179.669 177.584 -0.039 0.000 1.170 80 A CA 1.479 53.494 52.037 -0.038 0.000 0.645 80 A CB -0.302 18.669 19.000 -0.048 0.000 0.816 80 A HN 0.420 nan 8.150 nan 0.000 0.447 81 A N -0.838 121.958 122.820 -0.040 0.000 2.178 81 A HA 0.207 4.521 4.320 -0.011 0.000 0.211 81 A C 1.380 178.940 177.584 -0.039 0.000 1.157 81 A CA 0.036 52.049 52.037 -0.040 0.000 0.780 81 A CB -0.231 18.744 19.000 -0.041 0.000 0.828 81 A HN 0.458 nan 8.150 nan 0.000 0.476 82 R N 0.633 121.110 120.500 -0.038 0.000 2.491 82 R HA 0.226 4.560 4.340 -0.011 0.000 0.283 82 R C 0.940 177.219 176.300 -0.036 0.000 1.072 82 R CA 1.046 57.123 56.100 -0.038 0.000 1.048 82 R CB 0.474 30.752 30.300 -0.036 0.000 0.983 82 R HN 0.317 nan 8.270 nan 0.000 0.450 83 T N -0.227 114.304 114.554 -0.038 0.000 2.954 83 T HA 0.234 4.577 4.350 -0.011 0.000 0.252 83 T C 1.194 175.873 174.700 -0.035 0.000 0.983 83 T CA 0.407 62.486 62.100 -0.035 0.000 0.941 83 T CB 0.655 69.500 68.868 -0.039 0.000 1.141 83 T HN 0.772 nan 8.240 nan 0.000 0.500 84 G N 1.296 110.074 108.800 -0.038 0.000 2.194 84 G HA2 -0.168 3.785 3.960 -0.011 0.000 0.236 84 G HA3 -0.168 3.785 3.960 -0.011 0.000 0.236 84 G C -0.189 174.687 174.900 -0.039 0.000 0.987 84 G CA 0.035 45.113 45.100 -0.036 0.000 0.635 84 G HN 0.615 nan 8.290 nan 0.000 0.520 85 E N 0.259 120.432 120.200 -0.045 0.000 2.222 85 E HA 0.535 4.879 4.350 -0.011 0.000 0.272 85 E C 0.657 177.219 176.600 -0.063 0.000 0.982 85 E CA -0.769 55.600 56.400 -0.051 0.000 0.842 85 E CB 2.111 31.778 29.700 -0.054 0.000 1.144 85 E HN 0.166 nan 8.360 nan 0.000 0.397 86 V N 1.136 121.010 119.914 -0.067 0.000 2.617 86 V HA 0.229 4.343 4.120 -0.011 0.000 0.304 86 V C 1.385 177.412 176.094 -0.112 0.000 1.040 86 V CA 1.684 63.935 62.300 -0.082 0.000 1.149 86 V CB 0.234 32.013 31.823 -0.075 0.000 0.914 86 V HN 1.033 nan 8.190 nan 0.000 0.487 87 G N 3.492 112.221 108.800 -0.119 0.000 2.168 87 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.197 87 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.197 87 G C 0.385 175.231 174.900 -0.090 0.000 0.997 87 G CA 0.176 45.199 45.100 -0.128 0.000 0.658 87 G HN 0.687 nan 8.290 nan 0.000 0.513 88 D N 0.706 121.060 120.400 -0.077 0.000 2.264 88 D HA 0.372 5.005 4.640 -0.011 0.000 0.208 88 D C 1.807 178.074 176.300 -0.054 0.000 0.966 88 D CA 2.608 56.572 54.000 -0.061 0.000 0.864 88 D CB -0.007 40.758 40.800 -0.059 0.000 0.933 88 D HN 1.672 nan 8.370 nan 0.000 0.499 89 G N -0.632 108.134 108.800 -0.057 0.000 2.466 89 G HA2 0.032 3.986 3.960 -0.011 0.000 0.316 89 G HA3 0.032 3.986 3.960 -0.011 0.000 0.316 89 G C -0.868 173.985 174.900 -0.079 0.000 1.270 89 G CA -0.349 44.723 45.100 -0.047 0.000 0.982 89 G HN 0.268 nan 8.290 nan 0.000 0.506 90 K N -1.364 118.977 120.400 -0.097 0.000 2.555 90 K HA 0.807 5.120 4.320 -0.011 0.000 0.279 90 K C -1.410 175.046 176.600 -0.242 0.000 0.986 90 K CA -0.774 55.380 56.287 -0.221 0.000 0.880 90 K CB 1.537 33.840 32.500 -0.328 0.000 1.474 90 K HN 0.804 nan 8.250 nan 0.000 0.433 91 I N 2.918 123.275 120.570 -0.356 0.000 2.478 91 I HA 0.405 4.569 4.170 -0.011 0.000 0.287 91 I C -1.113 174.780 176.117 -0.372 0.000 1.042 91 I CA -0.656 60.504 61.300 -0.233 0.000 1.067 91 I CB 1.279 39.209 38.000 -0.117 0.000 1.233 91 I HN 0.405 nan 8.210 nan 0.000 0.431 92 F N 5.446 125.401 119.950 0.008 0.000 2.436 92 F HA 0.486 5.007 4.527 -0.010 0.000 0.340 92 F C 0.107 175.914 175.800 0.012 0.000 1.113 92 F CA -0.914 57.092 58.000 0.010 0.000 1.022 92 F CB 1.795 40.801 39.000 0.011 0.000 1.128 92 F HN 0.004 nan 8.300 nan 0.000 0.466 93 V N 5.582 125.599 119.914 0.171 0.000 2.311 93 V HA 0.348 4.462 4.120 -0.011 0.000 0.275 93 V C -0.132 176.029 176.094 0.113 0.000 1.022 93 V CA -0.625 61.741 62.300 0.111 0.000 0.830 93 V CB 0.875 32.736 31.823 0.064 0.000 1.012 93 V HN 0.541 nan 8.190 nan 0.000 0.452 94 L N 7.689 128.970 121.223 0.097 0.000 2.309 94 L HA 0.563 4.897 4.340 -0.011 0.000 0.282 94 L C -2.121 174.777 176.870 0.047 0.000 1.036 94 L CA -1.908 52.974 54.840 0.069 0.000 0.806 94 L CB 2.068 44.157 42.059 0.051 0.000 1.220 94 L HN 0.367 nan 8.230 nan 0.000 0.429 95 P HA 0.135 nan 4.420 nan 0.000 0.271 95 P C -0.950 176.364 177.300 0.023 0.000 1.218 95 P CA -0.197 62.920 63.100 0.028 0.000 0.780 95 P CB 1.683 33.398 31.700 0.024 0.000 0.901 96 V N 2.729 122.653 119.914 0.018 0.000 2.577 96 V HA 0.144 4.258 4.120 -0.011 0.000 0.303 96 V C 1.549 177.646 176.094 0.005 0.000 1.042 96 V CA -0.273 62.035 62.300 0.013 0.000 0.872 96 V CB 1.539 33.367 31.823 0.009 0.000 0.998 96 V HN 0.671 nan 8.190 nan 0.000 0.423 97 E N 3.278 123.483 120.200 0.009 0.000 2.060 97 E HA 0.032 4.376 4.350 -0.011 0.000 0.189 97 E C 0.440 177.029 176.600 -0.019 0.000 0.974 97 E CA 0.842 57.245 56.400 0.005 0.000 0.808 97 E CB 0.448 30.160 29.700 0.021 0.000 0.768 97 E HN 0.519 nan 8.360 nan 0.000 0.453 98 K N -0.547 119.838 120.400 -0.026 0.000 2.532 98 K HA 0.416 4.730 4.320 -0.011 0.000 0.265 98 K C -1.885 174.624 176.600 -0.150 0.000 0.948 98 K CA -0.670 55.541 56.287 -0.128 0.000 0.842 98 K CB 2.580 35.016 32.500 -0.107 0.000 1.392 98 K HN -0.069 nan 8.250 nan 0.000 0.436 99 V N 2.819 122.539 119.914 -0.324 0.000 2.841 99 V HA 0.578 4.691 4.120 -0.011 0.000 0.310 99 V C -1.534 174.307 176.094 -0.422 0.000 1.090 99 V CA -0.861 61.317 62.300 -0.203 0.000 0.930 99 V CB 1.665 33.429 31.823 -0.099 0.000 1.014 99 V HN 0.649 nan 8.190 nan 0.000 0.425 100 Y N 1.767 122.068 120.300 0.001 0.000 2.442 100 Y HA 0.642 5.186 4.550 -0.011 0.000 0.344 100 Y C 0.083 175.981 175.900 -0.003 0.000 0.976 100 Y CA -0.782 57.318 58.100 -0.000 0.000 1.040 100 Y CB 1.872 40.331 38.460 -0.000 0.000 1.228 100 Y HN 0.583 nan 8.280 nan 0.000 0.451 101 R N 3.308 123.883 120.500 0.125 0.000 2.221 101 R HA 0.437 4.771 4.340 -0.011 0.000 0.327 101 R C 0.371 176.719 176.300 0.080 0.000 1.033 101 R CA -0.092 56.052 56.100 0.073 0.000 0.887 101 R CB 0.401 30.720 30.300 0.033 0.000 1.057 101 R HN 0.959 nan 8.270 nan 0.000 0.455 102 I N 3.483 124.088 120.570 0.059 0.000 2.179 102 I HA -0.290 3.874 4.170 -0.011 0.000 0.242 102 I C 2.501 178.634 176.117 0.026 0.000 1.088 102 I CA 1.295 62.619 61.300 0.039 0.000 1.357 102 I CB -0.243 37.770 38.000 0.022 0.000 1.051 102 I HN 0.715 nan 8.210 nan 0.000 0.409 103 R N 0.702 121.214 120.500 0.020 0.000 2.083 103 R HA -0.191 4.143 4.340 -0.011 0.000 0.237 103 R C 2.253 178.562 176.300 0.015 0.000 1.137 103 R CA 2.303 58.410 56.100 0.012 0.000 0.951 103 R CB -0.211 30.093 30.300 0.006 0.000 0.851 103 R HN 0.497 nan 8.270 nan 0.000 0.434 104 T N -4.488 110.079 114.554 0.021 0.000 3.014 104 T HA 0.233 4.577 4.350 -0.011 0.000 0.250 104 T C 1.310 176.031 174.700 0.033 0.000 1.060 104 T CA 0.501 62.614 62.100 0.021 0.000 1.040 104 T CB 0.795 69.672 68.868 0.014 0.000 0.971 104 T HN 0.439 nan 8.240 nan 0.000 0.497 105 G N 1.502 110.334 108.800 0.054 0.000 2.184 105 G HA2 -0.265 3.689 3.960 -0.011 0.000 0.264 105 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.264 105 G C -0.162 174.793 174.900 0.091 0.000 0.975 105 G CA 0.217 45.368 45.100 0.085 0.000 0.642 105 G HN 0.683 nan 8.290 nan 0.000 0.536 106 E N 0.714 120.946 120.200 0.053 0.000 2.437 106 E HA 0.404 4.747 4.350 -0.011 0.000 0.263 106 E C 0.432 177.031 176.600 -0.002 0.000 1.030 106 E CA 0.543 56.955 56.400 0.021 0.000 0.934 106 E CB 0.478 30.181 29.700 0.004 0.000 0.943 106 E HN 0.621 nan 8.360 nan 0.000 0.444 107 E N 1.892 122.059 120.200 -0.056 0.000 2.299 107 E HA 0.130 4.474 4.350 -0.011 0.000 0.265 107 E C -0.511 175.997 176.600 -0.153 0.000 0.911 107 E CA -0.837 55.457 56.400 -0.177 0.000 0.789 107 E CB 1.386 30.951 29.700 -0.225 0.000 1.246 107 E HN 0.398 nan 8.360 nan 0.000 0.427 108 D N 0.926 121.198 120.400 -0.213 0.000 3.740 108 D HA -0.330 4.304 4.640 -0.011 0.000 0.147 108 D C 1.119 177.374 176.300 -0.075 0.000 0.885 108 D CA 1.747 55.665 54.000 -0.136 0.000 1.051 108 D CB -0.380 40.350 40.800 -0.117 0.000 0.480 108 D HN 0.682 nan 8.370 nan 0.000 0.469 109 E N 0.568 120.740 120.200 -0.047 0.000 2.086 109 E HA -0.209 4.135 4.350 -0.011 0.000 0.200 109 E C 2.033 178.618 176.600 -0.025 0.000 1.012 109 E CA 1.628 58.016 56.400 -0.021 0.000 0.812 109 E CB -0.257 29.441 29.700 -0.004 0.000 0.743 109 E HN 0.448 nan 8.360 nan 0.000 0.453 110 A N 0.824 123.626 122.820 -0.031 0.000 2.070 110 A HA -0.051 4.263 4.320 -0.011 0.000 0.220 110 A C 2.222 179.787 177.584 -0.033 0.000 1.159 110 A CA 1.490 53.510 52.037 -0.027 0.000 0.656 110 A CB -0.284 18.702 19.000 -0.023 0.000 0.800 110 A HN 0.299 nan 8.150 nan 0.000 0.453 111 A N -0.465 122.329 122.820 -0.043 0.000 2.072 111 A HA 0.215 4.529 4.320 -0.011 0.000 0.216 111 A C 1.763 179.325 177.584 -0.037 0.000 1.156 111 A CA 1.451 53.466 52.037 -0.037 0.000 0.701 111 A CB -0.406 18.564 19.000 -0.051 0.000 0.816 111 A HN 1.103 nan 8.150 nan 0.000 0.458 112 V N -3.825 116.063 119.914 -0.044 0.000 3.380 112 V HA 0.235 4.348 4.120 -0.011 0.000 0.307 112 V C 0.400 176.439 176.094 -0.090 0.000 1.434 112 V CA 0.057 62.325 62.300 -0.053 0.000 1.075 112 V CB -0.653 31.149 31.823 -0.034 0.000 0.954 112 V HN 0.128 nan 8.190 nan 0.000 0.444 113 T N 3.921 118.426 114.554 -0.082 0.000 2.884 113 T HA 0.358 4.702 4.350 -0.011 0.000 0.298 113 T C -2.312 172.292 174.700 -0.160 0.000 0.998 113 T CA -0.276 61.755 62.100 -0.114 0.000 1.124 113 T CB 0.869 69.707 68.868 -0.049 0.000 0.931 113 T HN 0.329 nan 8.240 nan 0.000 0.531 114 P HA -0.002 nan 4.420 nan 0.000 0.258 114 P C 0.466 177.689 177.300 -0.127 0.000 1.172 114 P CA 0.101 63.050 63.100 -0.251 0.000 0.762 114 P CB 0.267 31.753 31.700 -0.355 0.000 0.764 115 V N 3.233 123.085 119.914 -0.103 0.000 3.623 115 V HA -0.032 4.082 4.120 -0.011 0.000 0.274 115 V C 0.897 176.957 176.094 -0.057 0.000 1.244 115 V CA 1.110 63.369 62.300 -0.068 0.000 1.182 115 V CB -1.689 30.097 31.823 -0.063 0.000 0.925 115 V HN 0.666 nan 8.190 nan 0.000 0.462 116 Q N 0.000 119.763 119.800 -0.061 0.000 2.315 116 Q HA 0.000 4.334 4.340 -0.011 0.000 0.214 116 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 116 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481