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 1tq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.503 32.500 0.006 0.000 1.064 2 E N 1.519 121.725 120.200 0.010 0.000 2.187 2 E HA 0.433 4.741 4.350 -0.070 0.000 0.268 2 E C -0.535 176.078 176.600 0.022 0.000 0.896 2 E CA -0.511 55.898 56.400 0.015 0.000 0.766 2 E CB 1.189 30.898 29.700 0.014 0.000 1.142 2 E HN 0.614 nan 8.360 nan 0.000 0.408 3 S N 2.670 118.385 115.700 0.025 0.000 2.584 3 S HA 0.251 4.679 4.470 -0.070 0.000 0.270 3 S C 1.176 175.803 174.600 0.046 0.000 1.346 3 S CA 0.001 58.219 58.200 0.030 0.000 1.018 3 S CB 1.548 64.764 63.200 0.026 0.000 0.899 3 S HN 0.657 nan 8.310 nan 0.000 0.542 4 A N 1.909 124.756 122.820 0.046 0.000 1.933 4 A HA 0.175 4.453 4.320 -0.070 0.000 0.218 4 A C 2.369 180.013 177.584 0.100 0.000 1.175 4 A CA 1.620 53.698 52.037 0.068 0.000 0.628 4 A CB -1.605 17.424 19.000 0.047 0.000 0.814 4 A HN 1.304 nan 8.150 nan 0.000 0.444 5 A N -0.046 122.815 122.820 0.068 0.000 1.877 5 A HA 0.170 4.448 4.320 -0.070 0.000 0.216 5 A C 2.508 180.175 177.584 0.138 0.000 1.186 5 A CA 2.048 54.132 52.037 0.079 0.000 0.620 5 A CB -1.036 17.982 19.000 0.030 0.000 0.822 5 A HN 1.051 nan 8.150 nan 0.000 0.443 6 A N -0.544 122.332 122.820 0.093 0.000 1.933 6 A HA -0.146 4.132 4.320 -0.070 0.000 0.218 6 A C 2.149 179.788 177.584 0.091 0.000 1.175 6 A CA 1.858 53.945 52.037 0.082 0.000 0.628 6 A CB -0.415 18.613 19.000 0.047 0.000 0.814 6 A HN 0.498 nan 8.150 nan 0.000 0.444 7 K N -1.386 119.074 120.400 0.100 0.000 2.097 7 K HA -0.147 4.130 4.320 -0.070 0.000 0.205 7 K C 1.792 178.467 176.600 0.124 0.000 1.050 7 K CA 1.551 57.889 56.287 0.085 0.000 0.938 7 K CB -0.306 32.245 32.500 0.084 0.000 0.718 7 K HN 0.466 nan 8.250 nan 0.000 0.442 8 F N 2.319 122.316 119.950 0.079 0.000 2.171 8 F HA -0.141 4.347 4.527 -0.064 0.000 0.300 8 F C 1.885 177.762 175.800 0.129 0.000 1.090 8 F CA 1.522 59.627 58.000 0.176 0.000 1.293 8 F CB 0.046 39.123 39.000 0.128 0.000 1.013 8 F HN 0.098 nan 8.300 nan 0.000 0.486 9 E N 0.096 120.434 120.200 0.230 0.000 2.051 9 E HA -0.262 4.046 4.350 -0.070 0.000 0.192 9 E C 2.330 178.907 176.600 -0.039 0.000 0.991 9 E CA 1.243 57.707 56.400 0.106 0.000 0.799 9 E CB -0.341 29.438 29.700 0.132 0.000 0.748 9 E HN 0.421 nan 8.360 nan 0.000 0.449 10 R N 1.119 121.595 120.500 -0.039 0.000 2.081 10 R HA -0.181 4.117 4.340 -0.070 0.000 0.235 10 R C 2.097 178.291 176.300 -0.176 0.000 1.131 10 R CA 1.664 57.715 56.100 -0.082 0.000 0.960 10 R CB 0.032 30.298 30.300 -0.056 0.000 0.856 10 R HN 0.180 nan 8.270 nan 0.000 0.436 11 Q N -1.384 118.243 119.800 -0.288 0.000 2.163 11 Q HA -0.055 4.243 4.340 -0.070 0.000 0.198 11 Q C 1.379 176.920 176.000 -0.766 0.000 0.954 11 Q CA 0.885 56.371 55.803 -0.529 0.000 0.851 11 Q CB 0.353 28.676 28.738 -0.692 0.000 0.928 11 Q HN 0.594 nan 8.270 nan 0.000 0.459 12 H N -1.597 117.220 119.070 -0.421 0.000 2.874 12 H HA 0.236 4.750 4.556 -0.069 0.000 0.264 12 H C 0.182 175.306 175.328 -0.340 0.000 1.007 12 H CA 0.147 55.895 56.048 -0.500 0.000 1.207 12 H CB 0.803 29.959 29.762 -1.010 0.000 1.487 12 H HN 0.118 nan 8.280 nan 0.000 0.505 13 M N 1.528 121.023 119.600 -0.175 0.000 2.129 13 M HA 0.177 4.614 4.480 -0.070 0.000 0.348 13 M C -0.524 175.753 176.300 -0.039 0.000 1.116 13 M CA -0.166 55.101 55.300 -0.055 0.000 1.022 13 M CB 1.520 34.133 32.600 0.021 0.000 1.599 13 M HN -0.045 nan 8.290 nan 0.000 0.449 14 D N 2.185 122.573 120.400 -0.020 0.000 2.552 14 D HA 0.243 4.841 4.640 -0.070 0.000 0.285 14 D C -0.881 175.421 176.300 0.003 0.000 1.206 14 D CA -0.015 53.977 54.000 -0.013 0.000 0.826 14 D CB 0.787 41.574 40.800 -0.022 0.000 1.179 14 D HN 0.360 nan 8.370 nan 0.000 0.508 15 S N -0.076 115.632 115.700 0.013 0.000 2.549 15 S HA 0.516 4.944 4.470 -0.070 0.000 0.279 15 S C 1.490 176.099 174.600 0.015 0.000 1.321 15 S CA 0.260 58.471 58.200 0.018 0.000 1.054 15 S CB 1.357 64.572 63.200 0.025 0.000 0.899 15 S HN 0.667 nan 8.310 nan 0.000 0.497 16 G N 2.553 111.361 108.800 0.014 0.000 2.176 16 G HA2 -0.207 3.711 3.960 -0.070 0.000 0.253 16 G HA3 -0.207 3.711 3.960 -0.070 0.000 0.253 16 G C -0.127 174.781 174.900 0.013 0.000 0.979 16 G CA -0.213 44.895 45.100 0.013 0.000 0.641 16 G HN 0.632 nan 8.290 nan 0.000 0.530 17 N N -0.715 117.991 118.700 0.010 0.000 2.732 17 N HA 0.767 5.465 4.740 -0.070 0.000 0.259 17 N C -0.552 174.961 175.510 0.005 0.000 1.402 17 N CA 0.341 53.397 53.050 0.010 0.000 0.829 17 N CB 2.103 40.598 38.487 0.013 0.000 1.495 17 N HN 1.004 nan 8.380 nan 0.000 0.511 18 S N -1.324 114.378 115.700 0.004 0.000 2.633 18 S HA 0.381 4.809 4.470 -0.070 0.000 0.271 18 S C -2.786 171.812 174.600 -0.002 0.000 1.112 18 S CA -0.690 57.510 58.200 -0.001 0.000 0.828 18 S CB 1.506 64.704 63.200 -0.003 0.000 1.086 18 S HN 0.181 nan 8.310 nan 0.000 0.461 19 P HA 0.017 nan 4.420 nan 0.000 0.225 19 P C 1.068 178.355 177.300 -0.021 0.000 1.148 19 P CA 1.466 64.561 63.100 -0.009 0.000 0.779 19 P CB -0.111 31.581 31.700 -0.013 0.000 0.780 20 S N -3.510 112.177 115.700 -0.022 0.000 2.540 20 S HA 0.251 4.679 4.470 -0.070 0.000 0.218 20 S C 0.818 175.398 174.600 -0.033 0.000 0.977 20 S CA -0.111 58.070 58.200 -0.032 0.000 0.918 20 S CB -0.226 62.959 63.200 -0.026 0.000 0.806 20 S HN -0.014 nan 8.310 nan 0.000 0.496 21 S N 1.007 116.694 115.700 -0.023 0.000 2.787 21 S HA 0.316 4.743 4.470 -0.070 0.000 0.140 21 S C -0.777 173.822 174.600 -0.002 0.000 1.240 21 S CA -0.445 57.744 58.200 -0.018 0.000 1.163 21 S CB 0.306 63.500 63.200 -0.011 0.000 1.652 21 S HN 0.261 nan 8.310 nan 0.000 0.443 22 S N 2.249 117.951 115.700 0.003 0.000 2.955 22 S HA 0.280 4.708 4.470 -0.070 0.000 0.294 22 S C 1.412 176.053 174.600 0.069 0.000 1.198 22 S CA 0.063 58.290 58.200 0.045 0.000 1.008 22 S CB -0.018 63.238 63.200 0.092 0.000 1.279 22 S HN 0.817 nan 8.310 nan 0.000 0.508 23 S N 3.557 119.289 115.700 0.053 0.000 2.481 23 S HA -0.091 4.337 4.470 -0.070 0.000 0.231 23 S C 1.314 175.971 174.600 0.095 0.000 0.996 23 S CA 0.669 58.908 58.200 0.065 0.000 0.942 23 S CB -0.364 62.863 63.200 0.045 0.000 0.768 23 S HN 0.818 nan 8.310 nan 0.000 0.520 24 N N 0.405 119.158 118.700 0.087 0.000 2.322 24 N HA -0.014 4.684 4.740 -0.070 0.000 0.194 24 N C 0.975 176.540 175.510 0.092 0.000 1.126 24 N CA -0.044 53.054 53.050 0.080 0.000 0.845 24 N CB -1.031 37.480 38.487 0.040 0.000 0.976 24 N HN 0.558 nan 8.380 nan 0.000 0.475 25 Y N 1.132 121.422 120.300 -0.017 0.000 2.069 25 Y HA -0.355 4.120 4.550 -0.124 0.000 0.278 25 Y C 2.018 177.879 175.900 -0.065 0.000 1.175 25 Y CA 1.979 60.044 58.100 -0.058 0.000 1.134 25 Y CB -0.543 37.878 38.460 -0.065 0.000 0.965 25 Y HN 0.167 nan 8.280 nan 0.000 0.498 26 c N 0.714 119.417 118.600 0.172 0.000 2.429 26 c HA -0.180 4.348 4.570 -0.070 0.000 0.277 26 c C 2.504 176.581 174.090 -0.021 0.000 1.262 26 c CA 1.254 57.620 56.329 0.062 0.000 1.733 26 c CB -1.427 41.193 42.510 0.184 0.000 2.010 26 c HN 0.641 nan 8.230 nan 0.000 0.483 27 N N 1.084 119.843 118.700 0.097 0.000 2.104 27 N HA -0.071 4.627 4.740 -0.070 0.000 0.190 27 N C 1.599 177.117 175.510 0.012 0.000 1.024 27 N CA 1.259 54.391 53.050 0.136 0.000 0.853 27 N CB -0.526 38.031 38.487 0.116 0.000 1.008 27 N HN 0.501 nan 8.380 nan 0.000 0.424 28 L N -0.035 121.139 121.223 -0.081 0.000 2.023 28 L HA -0.039 4.259 4.340 -0.070 0.000 0.205 28 L C 2.304 179.048 176.870 -0.209 0.000 1.073 28 L CA 0.842 55.598 54.840 -0.140 0.000 0.745 28 L CB -0.338 41.616 42.059 -0.174 0.000 0.900 28 L HN 0.127 nan 8.230 nan 0.000 0.435 29 M N -1.041 118.328 119.600 -0.384 0.000 2.175 29 M HA -0.069 4.368 4.480 -0.070 0.000 0.264 29 M C 1.329 177.548 176.300 -0.135 0.000 1.063 29 M CA 1.160 56.201 55.300 -0.432 0.000 1.119 29 M CB -0.502 31.489 32.600 -1.014 0.000 1.377 29 M HN 0.165 nan 8.290 nan 0.000 0.415 34 K N 0.595 121.012 120.400 0.027 0.000 3.148 34 K HA -0.167 4.111 4.320 -0.070 0.000 0.267 34 K C 0.371 176.990 176.600 0.032 0.000 0.996 34 K CA 0.968 57.274 56.287 0.031 0.000 0.737 34 K CB -1.656 30.859 32.500 0.025 0.000 1.308 34 K HN 0.392 nan 8.250 nan 0.000 0.470 35 M N -0.378 119.243 119.600 0.036 0.000 2.576 35 M HA 0.012 4.450 4.480 -0.070 0.000 0.322 35 M C 0.837 177.191 176.300 0.089 0.000 1.184 35 M CA 0.380 55.700 55.300 0.032 0.000 0.967 35 M CB 0.521 33.110 32.600 -0.019 0.000 1.372 35 M HN 0.233 nan 8.290 nan 0.000 0.509 36 T N -4.033 110.592 114.554 0.119 0.000 3.337 36 T HA 0.280 4.587 4.350 -0.070 0.000 0.299 36 T C 0.029 174.869 174.700 0.233 0.000 0.998 36 T CA -0.381 61.841 62.100 0.204 0.000 0.948 36 T CB 0.212 69.220 68.868 0.233 0.000 1.170 36 T HN 0.092 nan 8.240 nan 0.000 0.508 37 Q N 0.974 120.851 119.800 0.129 0.000 2.322 37 Q HA 0.570 4.868 4.340 -0.070 0.000 0.256 37 Q C 1.306 177.312 176.000 0.011 0.000 0.960 37 Q CA 1.210 57.082 55.803 0.115 0.000 0.934 37 Q CB 0.580 29.359 28.738 0.068 0.000 1.200 37 Q HN 0.547 nan 8.270 nan 0.000 0.435 38 G N 3.014 111.793 108.800 -0.034 0.000 2.383 38 G HA2 -0.284 3.634 3.960 -0.070 0.000 0.229 38 G HA3 -0.284 3.634 3.960 -0.070 0.000 0.229 38 G C -0.194 174.223 174.900 -0.804 0.000 1.089 38 G CA 0.523 45.452 45.100 -0.285 0.000 0.640 38 G HN 0.663 nan 8.290 nan 0.000 0.510 39 K N -0.773 119.243 120.400 -0.640 0.000 2.607 39 K HA 0.556 4.834 4.320 -0.070 0.000 0.287 39 K C -0.986 175.537 176.600 -0.128 0.000 0.996 39 K CA -0.391 55.555 56.287 -0.568 0.000 0.876 39 K CB 0.717 33.043 32.500 -0.289 0.000 1.496 39 K HN 0.379 nan 8.250 nan 0.000 0.415 40 c N 1.612 120.231 118.600 0.031 0.000 2.415 40 c HA 0.328 4.856 4.570 -0.070 0.000 0.369 40 c C 0.382 174.559 174.090 0.145 0.000 1.279 40 c CA -0.518 55.913 56.329 0.170 0.000 1.886 40 c CB -0.140 42.455 42.510 0.141 0.000 2.468 40 c HN 0.794 nan 8.230 nan 0.000 0.553 41 K N 4.157 124.672 120.400 0.191 0.000 2.416 41 K HA 0.098 4.375 4.320 -0.070 0.000 0.283 41 K C -1.545 175.184 176.600 0.215 0.000 1.037 41 K CA -0.792 55.573 56.287 0.131 0.000 0.995 41 K CB 0.749 33.289 32.500 0.067 0.000 0.938 41 K HN 0.363 nan 8.250 nan 0.000 0.475 42 P HA -0.154 nan 4.420 nan 0.000 0.214 42 P C -0.487 176.925 177.300 0.187 0.000 1.163 42 P CA 0.752 63.934 63.100 0.137 0.000 0.883 42 P CB 0.257 32.000 31.700 0.072 0.000 0.788 43 V N -1.293 118.690 119.914 0.115 0.000 2.841 43 V HA 0.550 4.628 4.120 -0.070 0.000 0.310 43 V C -0.776 175.295 176.094 -0.039 0.000 1.090 43 V CA -0.638 61.704 62.300 0.069 0.000 0.930 43 V CB 1.984 33.837 31.823 0.050 0.000 1.014 43 V HN -0.036 nan 8.190 nan 0.000 0.425 44 N N 0.670 119.290 118.700 -0.134 0.000 2.452 44 N HA 0.498 5.196 4.740 -0.070 0.000 0.277 44 N C -1.209 174.036 175.510 -0.441 0.000 1.078 44 N CA -0.250 52.599 53.050 -0.335 0.000 0.947 44 N CB 2.203 40.433 38.487 -0.428 0.000 1.655 44 N HN 0.679 nan 8.380 nan 0.000 0.490 45 T N 2.777 116.923 114.554 -0.679 0.000 2.829 45 T HA 0.497 4.805 4.350 -0.070 0.000 0.282 45 T C -0.898 173.338 174.700 -0.774 0.000 0.990 45 T CA -0.042 61.632 62.100 -0.709 0.000 1.028 45 T CB 0.226 68.427 68.868 -1.112 0.000 0.951 45 T HN 0.239 nan 8.240 nan 0.000 0.460 46 F N 1.835 121.580 119.950 -0.342 0.000 2.443 46 F HA 0.547 5.090 4.527 0.027 0.000 0.335 46 F C 0.049 175.558 175.800 -0.485 0.000 1.104 46 F CA -0.890 56.936 58.000 -0.291 0.000 1.013 46 F CB 1.470 40.433 39.000 -0.061 0.000 1.136 46 F HN 0.182 nan 8.300 nan 0.000 0.470 47 V N 3.990 123.784 119.914 -0.200 0.000 2.435 47 V HA 0.207 4.285 4.120 -0.070 0.000 0.290 47 V C 0.277 176.234 176.094 -0.228 0.000 1.030 47 V CA -0.649 61.508 62.300 -0.238 0.000 0.881 47 V CB 1.264 33.069 31.823 -0.030 0.000 0.983 47 V HN 0.713 nan 8.190 nan 0.000 0.445 48 H N 1.626 120.731 119.070 0.057 0.000 2.529 48 H HA 0.313 4.828 4.556 -0.070 0.000 0.277 48 H C 0.556 175.899 175.328 0.025 0.000 1.004 48 H CA -0.198 55.870 56.048 0.033 0.000 1.167 48 H CB 0.465 30.224 29.762 -0.005 0.000 1.445 48 H HN 0.580 nan 8.280 nan 0.000 0.554 49 E N 1.153 121.409 120.200 0.094 0.000 2.359 49 E HA 0.141 4.449 4.350 -0.070 0.000 0.255 49 E C 0.644 177.280 176.600 0.060 0.000 1.191 49 E CA -0.389 56.051 56.400 0.066 0.000 0.952 49 E CB 0.842 30.568 29.700 0.044 0.000 1.152 49 E HN 0.214 nan 8.360 nan 0.000 0.496 50 S N 0.031 115.757 115.700 0.043 0.000 2.579 50 S HA 0.004 4.431 4.470 -0.070 0.000 0.275 50 S C 1.118 175.739 174.600 0.035 0.000 1.345 50 S CA -0.607 57.615 58.200 0.037 0.000 1.031 50 S CB 0.582 63.797 63.200 0.026 0.000 0.892 50 S HN 0.467 nan 8.310 nan 0.000 0.529 51 L N 2.449 123.692 121.223 0.034 0.000 2.079 51 L HA 0.028 4.326 4.340 -0.070 0.000 0.210 51 L C 2.525 179.407 176.870 0.020 0.000 1.081 51 L CA 2.321 57.179 54.840 0.030 0.000 0.752 51 L CB -1.548 40.528 42.059 0.028 0.000 0.896 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -1.245 121.584 122.820 0.015 0.000 1.969 52 A HA -0.176 4.102 4.320 -0.070 0.000 0.218 52 A C 1.978 179.566 177.584 0.006 0.000 1.169 52 A CA 1.643 53.684 52.037 0.007 0.000 0.635 52 A CB -0.643 18.361 19.000 0.006 0.000 0.810 52 A HN 0.477 nan 8.150 nan 0.000 0.445 53 D N -0.549 119.859 120.400 0.013 0.000 2.183 53 D HA -0.055 4.543 4.640 -0.070 0.000 0.203 53 D C 1.965 178.274 176.300 0.014 0.000 0.969 53 D CA 1.132 55.140 54.000 0.013 0.000 0.842 53 D CB -0.010 40.801 40.800 0.019 0.000 0.957 53 D HN 0.236 nan 8.370 nan 0.000 0.484 54 V N 0.407 120.333 119.914 0.020 0.000 2.535 54 V HA -0.096 3.982 4.120 -0.070 0.000 0.246 54 V C 2.207 178.304 176.094 0.004 0.000 1.045 54 V CA 1.048 63.363 62.300 0.024 0.000 1.058 54 V CB -0.220 31.628 31.823 0.043 0.000 0.689 54 V HN 0.088 nan 8.190 nan 0.000 0.461 55 K N 0.526 120.925 120.400 -0.003 0.000 2.209 55 K HA -0.071 4.207 4.320 -0.070 0.000 0.204 55 K C 2.126 178.697 176.600 -0.048 0.000 1.048 55 K CA 1.283 57.556 56.287 -0.024 0.000 0.940 55 K CB -0.278 32.211 32.500 -0.018 0.000 0.729 55 K HN 0.478 nan 8.250 nan 0.000 0.451 56 A N 0.622 123.423 122.820 -0.033 0.000 2.119 56 A HA -0.049 4.229 4.320 -0.070 0.000 0.217 56 A C 2.082 179.637 177.584 -0.047 0.000 1.153 56 A CA 0.749 52.763 52.037 -0.039 0.000 0.692 56 A CB -0.206 18.784 19.000 -0.016 0.000 0.799 56 A HN 0.058 nan 8.150 nan 0.000 0.458 57 V N -0.892 119.001 119.914 -0.036 0.000 2.594 57 V HA -0.284 3.794 4.120 -0.070 0.000 0.253 57 V C 2.251 178.293 176.094 -0.087 0.000 1.069 57 V CA 1.728 64.019 62.300 -0.016 0.000 1.082 57 V CB -1.084 30.745 31.823 0.009 0.000 0.680 57 V HN 0.700 nan 8.190 nan 0.000 0.469 58 c N 0.030 118.501 118.600 -0.216 0.000 2.460 58 c HA -0.037 4.491 4.570 -0.070 0.000 0.291 58 c C 2.337 176.057 174.090 -0.616 0.000 1.493 58 c CA 1.057 57.042 56.329 -0.573 0.000 1.748 58 c CB -1.550 40.714 42.510 -0.411 0.000 1.656 58 c HN 0.559 nan 8.230 nan 0.000 0.576 59 S N -0.884 114.668 115.700 -0.247 0.000 2.629 59 S HA 0.149 4.577 4.470 -0.070 0.000 0.236 59 S C 0.473 175.078 174.600 0.008 0.000 1.010 59 S CA -0.134 57.998 58.200 -0.114 0.000 0.981 59 S CB 0.420 63.577 63.200 -0.072 0.000 0.919 59 S HN 0.672 nan 8.310 nan 0.000 0.514 60 Q N 1.075 120.919 119.800 0.072 0.000 2.738 60 Q HA 0.376 4.674 4.340 -0.070 0.000 0.197 60 Q C -0.166 175.947 176.000 0.189 0.000 1.012 60 Q CA -0.818 55.053 55.803 0.114 0.000 0.968 60 Q CB 0.437 29.227 28.738 0.087 0.000 1.590 60 Q HN 0.007 nan 8.270 nan 0.000 0.490 61 K N 1.862 122.327 120.400 0.108 0.000 2.365 61 K HA -0.108 4.169 4.320 -0.070 0.000 0.268 61 K C -0.862 175.747 176.600 0.016 0.000 1.173 61 K CA 0.620 56.939 56.287 0.054 0.000 1.204 61 K CB 0.083 32.585 32.500 0.004 0.000 0.832 61 K HN 0.247 nan 8.250 nan 0.000 0.481 62 K N 2.443 122.810 120.400 -0.054 0.000 2.401 62 K HA 0.092 4.370 4.320 -0.070 0.000 0.278 62 K C -0.051 176.399 176.600 -0.249 0.000 1.018 62 K CA -0.329 55.761 56.287 -0.328 0.000 0.981 62 K CB 0.787 33.128 32.500 -0.264 0.000 0.933 62 K HN 0.420 nan 8.250 nan 0.000 0.477 63 V N -1.198 118.530 119.914 -0.310 0.000 3.181 63 V HA 0.473 4.551 4.120 -0.070 0.000 0.307 63 V C -0.426 175.557 176.094 -0.185 0.000 1.310 63 V CA -1.120 61.069 62.300 -0.187 0.000 1.067 63 V CB 1.924 33.667 31.823 -0.133 0.000 1.081 63 V HN 0.614 nan 8.190 nan 0.000 0.453 64 T N 0.936 115.418 114.554 -0.120 0.000 2.837 64 T HA 0.464 4.772 4.350 -0.070 0.000 0.285 64 T C 0.063 174.720 174.700 -0.072 0.000 0.984 64 T CA -0.075 61.969 62.100 -0.094 0.000 1.049 64 T CB 0.773 69.600 68.868 -0.069 0.000 0.947 64 T HN 0.975 nan 8.240 nan 0.000 0.472 65 c N 2.873 121.439 118.600 -0.056 0.000 2.649 65 c HA 0.174 4.701 4.570 -0.070 0.000 0.377 65 c C 2.336 176.419 174.090 -0.012 0.000 1.321 65 c CA -0.661 55.656 56.329 -0.020 0.000 2.368 65 c CB -0.020 42.487 42.510 -0.006 0.000 2.597 65 c HN 0.959 nan 8.230 nan 0.000 0.678 66 K N 1.533 121.941 120.400 0.014 0.000 2.032 66 K HA -0.182 4.096 4.320 -0.070 0.000 0.209 66 K C 1.755 178.356 176.600 0.003 0.000 1.048 66 K CA 2.110 58.404 56.287 0.012 0.000 0.927 66 K CB -0.243 32.277 32.500 0.034 0.000 0.712 66 K HN 0.796 nan 8.250 nan 0.000 0.441 67 N N -0.448 118.252 118.700 0.000 0.000 2.550 67 N HA -0.064 4.633 4.740 -0.070 0.000 0.186 67 N C 1.045 176.542 175.510 -0.022 0.000 1.110 67 N CA 1.469 54.511 53.050 -0.013 0.000 0.912 67 N CB 0.509 38.982 38.487 -0.023 0.000 0.968 67 N HN 0.323 nan 8.380 nan 0.000 0.448 68 G N -0.934 107.851 108.800 -0.026 0.000 2.253 68 G HA2 -0.249 3.669 3.960 -0.070 0.000 0.209 68 G HA3 -0.249 3.669 3.960 -0.070 0.000 0.209 68 G C -0.169 174.708 174.900 -0.039 0.000 0.997 68 G CA -0.014 45.067 45.100 -0.031 0.000 0.640 68 G HN 0.473 nan 8.290 nan 0.000 0.496 69 Q N 0.554 120.327 119.800 -0.044 0.000 2.479 69 Q HA 0.424 4.721 4.340 -0.070 0.000 0.267 69 Q C 1.362 177.328 176.000 -0.056 0.000 1.071 69 Q CA 1.133 56.907 55.803 -0.049 0.000 0.935 69 Q CB 0.416 29.119 28.738 -0.058 0.000 1.295 69 Q HN 0.496 nan 8.270 nan 0.000 0.476 70 T N -2.217 112.302 114.554 -0.059 0.000 3.266 70 T HA 0.108 4.416 4.350 -0.070 0.000 0.278 70 T C 0.070 174.702 174.700 -0.113 0.000 1.010 70 T CA -0.558 61.490 62.100 -0.086 0.000 0.909 70 T CB -0.166 68.658 68.868 -0.074 0.000 1.122 70 T HN 0.594 nan 8.240 nan 0.000 0.536 71 N N 0.577 119.231 118.700 -0.076 0.000 2.546 71 N HA 0.224 4.922 4.740 -0.070 0.000 0.286 71 N C -0.690 174.807 175.510 -0.022 0.000 1.259 71 N CA -0.487 52.546 53.050 -0.029 0.000 0.939 71 N CB -0.656 37.869 38.487 0.064 0.000 1.243 71 N HN 0.270 nan 8.380 nan 0.000 0.511 72 c N 0.563 119.030 118.600 -0.221 0.000 2.435 72 c HA 0.606 5.134 4.570 -0.070 0.000 0.333 72 c C -0.906 172.915 174.090 -0.449 0.000 1.202 72 c CA -0.478 55.763 56.329 -0.146 0.000 1.830 72 c CB 0.020 42.481 42.510 -0.081 0.000 2.326 72 c HN 0.449 nan 8.230 nan 0.000 0.507 73 Y N 0.940 121.214 120.300 -0.044 0.000 2.406 73 Y HA 0.499 5.007 4.550 -0.071 0.000 0.340 73 Y C 0.000 175.863 175.900 -0.061 0.000 0.975 73 Y CA -0.464 57.610 58.100 -0.044 0.000 1.056 73 Y CB 1.145 39.586 38.460 -0.031 0.000 1.210 73 Y HN 0.621 nan 8.280 nan 0.000 0.448 74 Q N 2.223 122.062 119.800 0.065 0.000 2.257 74 Q HA 0.488 4.785 4.340 -0.070 0.000 0.255 74 Q C -0.416 175.628 176.000 0.072 0.000 0.920 74 Q CA -0.755 55.064 55.803 0.026 0.000 0.927 74 Q CB 1.055 29.775 28.738 -0.030 0.000 1.229 74 Q HN 0.796 nan 8.270 nan 0.000 0.433 75 S N 2.735 118.491 115.700 0.094 0.000 2.562 75 S HA 0.061 4.489 4.470 -0.070 0.000 0.281 75 S C 0.611 175.335 174.600 0.207 0.000 1.333 75 S CA -0.101 58.173 58.200 0.123 0.000 1.052 75 S CB 1.076 64.335 63.200 0.098 0.000 0.884 75 S HN 0.835 nan 8.310 nan 0.000 0.506 76 K N 2.011 122.499 120.400 0.145 0.000 2.057 76 K HA -0.011 4.267 4.320 -0.070 0.000 0.206 76 K C 0.715 177.456 176.600 0.235 0.000 1.050 76 K CA 1.044 57.422 56.287 0.153 0.000 0.935 76 K CB -0.453 32.097 32.500 0.084 0.000 0.715 76 K HN 0.656 nan 8.250 nan 0.000 0.439 77 S N 0.841 116.609 115.700 0.114 0.000 2.681 77 S HA 0.310 4.737 4.470 -0.070 0.000 0.299 77 S C -0.062 174.334 174.600 -0.340 0.000 1.113 77 S CA -0.902 57.272 58.200 -0.043 0.000 1.013 77 S CB 1.368 64.551 63.200 -0.028 0.000 1.076 77 S HN 0.327 nan 8.310 nan 0.000 0.534 78 T N -0.303 113.948 114.554 -0.506 0.000 2.860 78 T HA 0.564 4.872 4.350 -0.070 0.000 0.299 78 T C -0.114 174.469 174.700 -0.194 0.000 1.045 78 T CA -0.545 61.254 62.100 -0.502 0.000 1.071 78 T CB -0.046 68.624 68.868 -0.330 0.000 0.985 78 T HN 0.627 nan 8.240 nan 0.000 0.537 79 M N 0.652 120.187 119.600 -0.109 0.000 2.619 79 M HA 0.431 4.869 4.480 -0.070 0.000 0.297 79 M C -0.366 175.930 176.300 -0.007 0.000 1.229 79 M CA -0.971 54.309 55.300 -0.033 0.000 0.860 79 M CB 2.668 35.270 32.600 0.003 0.000 1.741 79 M HN 0.497 nan 8.290 nan 0.000 0.462 80 R N 2.307 122.820 120.500 0.021 0.000 2.288 80 R HA 0.500 4.797 4.340 -0.070 0.000 0.330 80 R C -0.674 175.652 176.300 0.044 0.000 1.069 80 R CA 0.180 56.316 56.100 0.060 0.000 0.941 80 R CB -0.205 30.157 30.300 0.103 0.000 0.998 80 R HN 0.541 nan 8.270 nan 0.000 0.452 81 I N -2.370 118.209 120.570 0.016 0.000 3.145 81 I HA 0.649 4.777 4.170 -0.070 0.000 0.313 81 I C -0.732 175.364 176.117 -0.034 0.000 1.122 81 I CA -0.867 60.366 61.300 -0.112 0.000 0.987 81 I CB 2.915 40.880 38.000 -0.057 0.000 1.236 81 I HN 0.191 nan 8.210 nan 0.000 0.453 82 T N 1.518 116.027 114.554 -0.076 0.000 2.881 82 T HA 0.245 4.552 4.350 -0.070 0.000 0.291 82 T C -1.150 173.578 174.700 0.046 0.000 0.990 82 T CA -0.306 61.826 62.100 0.053 0.000 0.976 82 T CB 1.041 69.997 68.868 0.146 0.000 0.970 82 T HN 0.672 nan 8.240 nan 0.000 0.438 83 D N 2.370 122.794 120.400 0.040 0.000 2.277 83 D HA 0.282 4.880 4.640 -0.070 0.000 0.249 83 D C -0.678 175.672 176.300 0.084 0.000 1.134 83 D CA -0.288 53.727 54.000 0.025 0.000 0.863 83 D CB 0.847 41.666 40.800 0.031 0.000 1.143 83 D HN 0.466 nan 8.370 nan 0.000 0.458 84 c N 4.522 123.162 118.600 0.066 0.000 2.319 84 c HA 0.567 5.095 4.570 -0.070 0.000 0.323 84 c C 0.222 174.416 174.090 0.173 0.000 1.277 84 c CA -0.721 55.680 56.329 0.121 0.000 1.517 84 c CB 0.355 42.867 42.510 0.003 0.000 2.206 84 c HN 0.604 nan 8.230 nan 0.000 0.486 85 R N 1.531 122.203 120.500 0.286 0.000 2.621 85 R HA 0.349 4.647 4.340 -0.070 0.000 0.284 85 R C -0.541 175.905 176.300 0.243 0.000 0.998 85 R CA -0.428 55.818 56.100 0.243 0.000 0.895 85 R CB 1.367 31.742 30.300 0.126 0.000 1.195 85 R HN 0.756 nan 8.270 nan 0.000 0.450 86 E N 1.166 121.424 120.200 0.096 0.000 2.415 86 E HA -0.010 4.298 4.350 -0.070 0.000 0.262 86 E C -0.009 176.537 176.600 -0.091 0.000 1.038 86 E CA 0.422 56.697 56.400 -0.208 0.000 0.921 86 E CB 0.754 30.326 29.700 -0.215 0.000 0.950 86 E HN 0.577 nan 8.360 nan 0.000 0.438 87 T N -0.543 113.938 114.554 -0.122 0.000 2.816 87 T HA 0.231 4.539 4.350 -0.070 0.000 0.282 87 T C 1.321 175.990 174.700 -0.051 0.000 0.993 87 T CA -0.418 61.650 62.100 -0.053 0.000 0.994 87 T CB 1.452 70.295 68.868 -0.042 0.000 1.025 87 T HN 0.491 nan 8.240 nan 0.000 0.529 88 G N 0.230 109.015 108.800 -0.025 0.000 2.448 88 G HA2 -0.156 3.762 3.960 -0.070 0.000 0.219 88 G HA3 -0.156 3.762 3.960 -0.070 0.000 0.219 88 G C 1.590 176.476 174.900 -0.024 0.000 1.127 88 G CA 0.788 45.877 45.100 -0.019 0.000 0.766 88 G HN 0.938 nan 8.290 nan 0.000 0.552 89 S N -0.515 115.167 115.700 -0.029 0.000 2.524 89 S HA 0.221 4.649 4.470 -0.070 0.000 0.216 89 S C 1.269 175.845 174.600 -0.040 0.000 0.987 89 S CA 0.456 58.639 58.200 -0.028 0.000 0.909 89 S CB -0.005 63.182 63.200 -0.022 0.000 0.781 89 S HN 0.194 nan 8.310 nan 0.000 0.521 90 S N 2.212 117.872 115.700 -0.067 0.000 2.596 90 S HA 0.131 4.559 4.470 -0.070 0.000 0.298 90 S C -0.549 174.023 174.600 -0.047 0.000 1.255 90 S CA 0.033 58.178 58.200 -0.091 0.000 1.083 90 S CB -0.231 62.860 63.200 -0.181 0.000 0.837 90 S HN 0.497 nan 8.310 nan 0.000 0.499 91 K N 4.284 124.668 120.400 -0.027 0.000 2.613 91 K HA 0.152 4.430 4.320 -0.070 0.000 0.248 91 K C -1.092 175.530 176.600 0.037 0.000 0.959 91 K CA -0.681 55.615 56.287 0.014 0.000 0.855 91 K CB 1.322 33.824 32.500 0.004 0.000 1.143 91 K HN 0.677 nan 8.250 nan 0.000 0.437 92 Y N 4.882 125.166 120.300 -0.027 0.000 2.788 92 Y HA -0.036 4.471 4.550 -0.073 0.000 0.341 92 Y C -1.194 174.702 175.900 -0.007 0.000 1.258 92 Y CA -0.629 57.464 58.100 -0.012 0.000 1.503 92 Y CB 0.641 39.099 38.460 -0.003 0.000 1.325 92 Y HN 0.519 nan 8.280 nan 0.000 0.614 93 P HA 0.072 nan 4.420 nan 0.000 0.255 93 P C -1.149 175.877 177.300 -0.455 0.000 1.301 93 P CA 0.468 62.828 63.100 -1.233 0.000 0.817 93 P CB -0.083 30.946 31.700 -1.119 0.000 1.259 94 N N -0.025 118.542 118.700 -0.221 0.000 3.301 94 N HA 0.144 4.842 4.740 -0.070 0.000 0.289 94 N C -0.543 174.932 175.510 -0.058 0.000 1.343 94 N CA -0.350 52.635 53.050 -0.109 0.000 1.136 94 N CB -0.310 38.127 38.487 -0.083 0.000 1.402 94 N HN 0.037 nan 8.380 nan 0.000 0.516 95 c N 1.656 120.247 118.600 -0.015 0.000 2.638 95 c HA 0.396 4.924 4.570 -0.070 0.000 0.410 95 c C 1.107 175.137 174.090 -0.099 0.000 1.404 95 c CA -0.715 55.596 56.329 -0.031 0.000 1.651 95 c CB -1.789 40.807 42.510 0.144 0.000 2.495 95 c HN 0.588 nan 8.230 nan 0.000 0.606 96 A N 4.100 126.752 122.820 -0.279 0.000 2.331 96 A HA 0.820 5.098 4.320 -0.070 0.000 0.320 96 A C -1.182 176.148 177.584 -0.424 0.000 1.138 96 A CA -0.369 51.548 52.037 -0.200 0.000 0.790 96 A CB 0.653 19.591 19.000 -0.102 0.000 1.206 96 A HN 0.803 nan 8.150 nan 0.000 0.470 97 Y N 0.573 120.899 120.300 0.044 0.000 2.536 97 Y HA 0.586 5.099 4.550 -0.061 0.000 0.347 97 Y C 0.188 176.122 175.900 0.057 0.000 1.000 97 Y CA -0.866 57.267 58.100 0.055 0.000 1.051 97 Y CB 2.177 40.681 38.460 0.074 0.000 1.259 97 Y HN 0.648 nan 8.280 nan 0.000 0.468 98 K N 1.042 121.567 120.400 0.209 0.000 2.211 98 K HA 0.417 4.695 4.320 -0.070 0.000 0.275 98 K C -0.998 175.702 176.600 0.166 0.000 1.024 98 K CA -0.184 56.188 56.287 0.142 0.000 0.887 98 K CB 0.849 33.406 32.500 0.095 0.000 1.084 98 K HN 0.620 nan 8.250 nan 0.000 0.463 99 T N 4.129 118.769 114.554 0.143 0.000 2.744 99 T HA 0.366 4.674 4.350 -0.070 0.000 0.291 99 T C -0.860 173.891 174.700 0.084 0.000 0.957 99 T CA -0.390 61.794 62.100 0.139 0.000 1.002 99 T CB 0.828 69.787 68.868 0.151 0.000 0.919 99 T HN 0.622 nan 8.240 nan 0.000 0.468 100 T N 4.220 118.817 114.554 0.073 0.000 2.881 100 T HA 0.353 4.660 4.350 -0.070 0.000 0.291 100 T C -0.470 174.249 174.700 0.030 0.000 0.990 100 T CA -0.706 61.421 62.100 0.044 0.000 0.976 100 T CB 1.712 70.608 68.868 0.047 0.000 0.970 100 T HN 0.463 nan 8.240 nan 0.000 0.438 101 Q N 2.216 122.022 119.800 0.010 0.000 2.256 101 Q HA 0.710 5.008 4.340 -0.070 0.000 0.254 101 Q C -0.383 175.626 176.000 0.015 0.000 0.916 101 Q CA -0.599 55.208 55.803 0.006 0.000 0.932 101 Q CB 1.267 29.989 28.738 -0.025 0.000 1.207 101 Q HN 0.677 nan 8.270 nan 0.000 0.426 102 V N -0.617 119.311 119.914 0.023 0.000 3.232 102 V HA 0.551 4.629 4.120 -0.070 0.000 0.303 102 V C -1.374 174.732 176.094 0.020 0.000 1.311 102 V CA -1.117 61.196 62.300 0.021 0.000 1.061 102 V CB 2.334 34.174 31.823 0.027 0.000 1.085 102 V HN 0.740 nan 8.190 nan 0.000 0.447 103 E N 1.485 121.691 120.200 0.010 0.000 2.182 103 E HA 0.667 4.974 4.350 -0.070 0.000 0.258 103 E C -1.178 175.411 176.600 -0.020 0.000 0.879 103 E CA -0.759 55.636 56.400 -0.009 0.000 0.754 103 E CB 1.823 31.512 29.700 -0.019 0.000 1.162 103 E HN 0.625 nan 8.360 nan 0.000 0.419 104 K N 1.446 121.831 120.400 -0.025 0.000 2.499 104 K HA 0.415 4.693 4.320 -0.070 0.000 0.277 104 K C -0.632 175.933 176.600 -0.058 0.000 1.025 104 K CA -0.968 55.311 56.287 -0.013 0.000 0.900 104 K CB 1.609 34.150 32.500 0.067 0.000 1.494 104 K HN 0.469 nan 8.250 nan 0.000 0.442 105 H N 1.065 120.153 119.070 0.029 0.000 2.562 105 H HA 0.335 4.850 4.556 -0.069 0.000 0.352 105 H C 0.160 175.493 175.328 0.009 0.000 1.125 105 H CA -0.198 55.860 56.048 0.016 0.000 1.379 105 H CB 1.109 30.872 29.762 0.002 0.000 1.464 105 H HN 0.484 nan 8.280 nan 0.000 0.563 106 I N -0.273 120.353 120.570 0.094 0.000 2.693 106 I HA 0.542 4.670 4.170 -0.070 0.000 0.303 106 I C -0.831 175.186 176.117 -0.167 0.000 1.025 106 I CA -1.049 60.215 61.300 -0.059 0.000 1.086 106 I CB 1.793 39.776 38.000 -0.030 0.000 1.268 106 I HN 0.284 nan 8.210 nan 0.000 0.440 107 I N 5.426 125.766 120.570 -0.382 0.000 2.447 107 I HA 0.544 4.672 4.170 -0.070 0.000 0.287 107 I C -0.301 175.539 176.117 -0.461 0.000 1.023 107 I CA -0.666 60.463 61.300 -0.285 0.000 1.083 107 I CB 1.994 39.883 38.000 -0.186 0.000 1.245 107 I HN 0.600 nan 8.210 nan 0.000 0.434 108 V N 2.522 122.290 119.914 -0.244 0.000 3.126 108 V HA 0.997 5.075 4.120 -0.070 0.000 0.314 108 V C -0.281 175.846 176.094 0.054 0.000 1.138 108 V CA -0.868 61.316 62.300 -0.194 0.000 1.034 108 V CB 1.787 33.533 31.823 -0.128 0.000 1.075 108 V HN 0.737 nan 8.190 nan 0.000 0.442 109 A N 0.633 123.547 122.820 0.158 0.000 2.317 109 A HA 0.811 5.088 4.320 -0.070 0.000 0.327 109 A C -0.283 177.409 177.584 0.181 0.000 1.178 109 A CA -0.385 51.785 52.037 0.222 0.000 0.817 109 A CB 0.797 19.945 19.000 0.246 0.000 1.189 109 A HN 1.163 nan 8.150 nan 0.000 0.489 110 c N 1.084 119.806 118.600 0.203 0.000 2.561 110 c HA 0.968 5.496 4.570 -0.070 0.000 0.319 110 c C 0.846 174.985 174.090 0.081 0.000 1.198 110 c CA -0.005 56.376 56.329 0.087 0.000 1.665 110 c CB 1.161 43.633 42.510 -0.063 0.000 2.258 110 c HN 1.213 nan 8.230 nan 0.000 0.493 111 G N 0.183 109.006 108.800 0.038 0.000 2.727 111 G HA2 0.800 4.718 3.960 -0.070 0.000 0.289 111 G HA3 0.800 4.718 3.960 -0.070 0.000 0.289 111 G C -0.285 174.622 174.900 0.012 0.000 1.418 111 G CA 0.372 45.491 45.100 0.032 0.000 0.818 111 G HN 1.777 nan 8.290 nan 0.000 0.486 112 G N -0.728 108.078 108.800 0.011 0.000 2.804 112 G HA2 0.001 3.918 3.960 -0.070 0.000 0.230 112 G HA3 0.001 3.918 3.960 -0.070 0.000 0.230 112 G C -0.520 174.379 174.900 -0.002 0.000 1.386 112 G CA 0.017 45.120 45.100 0.005 0.000 0.875 112 G HN 0.706 nan 8.290 nan 0.000 0.557 113 K N 1.287 121.685 120.400 -0.004 0.000 2.502 113 K HA 0.419 4.696 4.320 -0.070 0.000 0.254 113 K C -1.548 175.046 176.600 -0.009 0.000 0.947 113 K CA -1.161 55.121 56.287 -0.008 0.000 0.834 113 K CB 1.913 34.411 32.500 -0.004 0.000 1.112 113 K HN 0.644 nan 8.250 nan 0.000 0.427 114 P HA 0.146 nan 4.420 nan 0.000 0.275 114 P C -0.297 176.984 177.300 -0.032 0.000 1.266 114 P CA -0.518 62.568 63.100 -0.024 0.000 0.793 114 P CB 0.600 32.284 31.700 -0.028 0.000 1.074 115 S N -0.275 115.394 115.700 -0.053 0.000 2.429 115 S HA 0.316 4.743 4.470 -0.070 0.000 0.292 115 S C 0.223 174.770 174.600 -0.088 0.000 1.183 115 S CA -0.603 57.551 58.200 -0.076 0.000 1.088 115 S CB -1.099 62.020 63.200 -0.135 0.000 1.018 115 S HN 0.362 nan 8.310 nan 0.000 0.511 116 V N 3.659 123.543 119.914 -0.051 0.000 3.001 116 V HA 0.735 4.813 4.120 -0.070 0.000 0.314 116 V C -2.936 173.149 176.094 -0.015 0.000 1.099 116 V CA -3.191 59.085 62.300 -0.039 0.000 0.989 116 V CB 1.257 33.070 31.823 -0.017 0.000 1.040 116 V HN 0.416 nan 8.190 nan 0.000 0.434 117 P HA 0.220 nan 4.420 nan 0.000 0.264 117 P C 0.339 177.670 177.300 0.050 0.000 1.193 117 P CA 0.351 63.468 63.100 0.028 0.000 0.763 117 P CB 0.838 32.556 31.700 0.029 0.000 0.810 118 V N -0.025 119.939 119.914 0.084 0.000 3.329 118 V HA 0.449 4.527 4.120 -0.070 0.000 0.317 118 V C -0.378 175.819 176.094 0.171 0.000 1.495 118 V CA -0.082 62.275 62.300 0.095 0.000 1.105 118 V CB -0.836 31.030 31.823 0.073 0.000 0.985 118 V HN 0.673 nan 8.190 nan 0.000 0.475 119 H N -0.447 118.652 119.070 0.048 0.000 3.139 119 H HA 0.503 5.018 4.556 -0.068 0.000 0.325 119 H C -2.384 172.995 175.328 0.084 0.000 1.146 119 H CA -0.555 55.530 56.048 0.062 0.000 1.351 119 H CB 1.320 31.105 29.762 0.038 0.000 2.005 119 H HN 0.152 nan 8.280 nan 0.000 0.517 120 F N 4.551 124.115 119.950 -0.643 0.000 2.405 120 F HA 0.259 4.750 4.527 -0.061 0.000 0.355 120 F C 0.505 175.792 175.800 -0.855 0.000 1.121 120 F CA -0.089 57.591 58.000 -0.534 0.000 1.112 120 F CB 1.212 40.030 39.000 -0.305 0.000 1.126 120 F HN 0.817 nan 8.300 nan 0.000 0.481 121 D N 3.343 123.302 120.400 -0.736 0.000 2.290 121 D HA 0.399 4.996 4.640 -0.070 0.000 0.224 121 D C -0.356 175.872 176.300 -0.119 0.000 0.967 121 D CA 1.053 54.880 54.000 -0.289 0.000 0.893 121 D CB 0.479 41.236 40.800 -0.072 0.000 1.037 121 D HN 0.584 nan 8.370 nan 0.000 0.477 122 A N -1.038 121.616 122.820 -0.277 0.000 2.586 122 A HA 0.598 4.876 4.320 -0.070 0.000 0.290 122 A C -1.450 176.124 177.584 -0.016 0.000 1.086 122 A CA -0.329 51.695 52.037 -0.023 0.000 0.665 122 A CB 1.114 20.104 19.000 -0.016 0.000 1.279 122 A HN 0.170 nan 8.150 nan 0.000 0.423 123 S N -0.200 115.587 115.700 0.145 0.000 2.519 123 S HA 0.766 5.194 4.470 -0.070 0.000 0.309 123 S C -0.476 174.183 174.600 0.099 0.000 1.100 123 S CA -0.111 58.184 58.200 0.159 0.000 1.059 123 S CB 0.956 64.291 63.200 0.225 0.000 1.008 123 S HN 2.292 nan 8.310 nan 0.000 0.478 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.078 4.120 -0.070 0.000 0.244 124 V CA 0.000 62.353 62.300 0.089 0.000 1.235 124 V CB 0.000 31.848 31.823 0.042 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556