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 3kl2_1_I DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAAL 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.608 176.600 0.014 0.000 1.382 37 E CA 0.000 56.407 56.400 0.012 0.000 0.976 37 E CB 0.000 29.706 29.700 0.010 0.000 0.812 38 L N 1.821 123.051 121.223 0.012 0.000 2.365 38 L HA 0.634 4.985 4.340 0.018 0.000 0.273 38 L C -0.746 176.130 176.870 0.011 0.000 1.000 38 L CA -1.270 53.577 54.840 0.013 0.000 0.819 38 L CB 2.279 44.344 42.059 0.011 0.000 1.284 38 L HN 0.706 nan 8.230 nan 0.000 0.418 39 D N 4.116 124.524 120.400 0.013 0.000 2.317 39 D HA 0.256 4.907 4.640 0.018 0.000 0.234 39 D C -1.897 174.410 176.300 0.011 0.000 1.112 39 D CA -1.963 52.044 54.000 0.011 0.000 0.840 39 D CB 2.263 43.070 40.800 0.012 0.000 1.078 39 D HN 0.153 nan 8.370 nan 0.000 0.486 40 P HA -0.074 nan 4.420 nan 0.000 0.216 40 P C 0.817 178.121 177.300 0.006 0.000 1.150 40 P CA 0.996 64.099 63.100 0.005 0.000 0.837 40 P CB 0.189 31.890 31.700 0.003 0.000 0.786 41 A N -0.767 122.057 122.820 0.008 0.000 2.239 41 A HA -0.025 4.306 4.320 0.018 0.000 0.209 41 A C 1.727 179.321 177.584 0.015 0.000 1.171 41 A CA 0.776 52.819 52.037 0.009 0.000 0.768 41 A CB -0.668 18.336 19.000 0.007 0.000 0.790 41 A HN 0.097 nan 8.150 nan 0.000 0.478 42 R N -0.751 119.761 120.500 0.020 0.000 2.566 42 R HA 0.143 4.494 4.340 0.018 0.000 0.388 42 R C -0.750 175.577 176.300 0.044 0.000 0.989 42 R CA 0.148 56.269 56.100 0.034 0.000 1.164 42 R CB 0.775 31.094 30.300 0.032 0.000 1.459 42 R HN 0.332 nan 8.270 nan 0.000 0.553 43 T N 0.418 114.988 114.554 0.027 0.000 2.932 43 T HA 0.769 5.130 4.350 0.018 0.000 0.289 43 T C -0.716 173.984 174.700 0.000 0.000 1.039 43 T CA -0.628 61.484 62.100 0.020 0.000 1.024 43 T CB 2.301 71.175 68.868 0.010 0.000 1.090 43 T HN 0.168 nan 8.240 nan 0.000 0.496 44 A N 1.705 124.514 122.820 -0.019 0.000 2.572 44 A HA 0.736 5.067 4.320 0.018 0.000 0.295 44 A C -1.335 176.211 177.584 -0.063 0.000 1.072 44 A CA -0.792 51.217 52.037 -0.046 0.000 0.691 44 A CB 1.086 20.048 19.000 -0.063 0.000 1.291 44 A HN 0.670 nan 8.150 nan 0.000 0.404 45 I N 2.183 122.705 120.570 -0.080 0.000 2.312 45 I HA 0.333 4.515 4.170 0.018 0.000 0.291 45 I C -0.331 175.708 176.117 -0.130 0.000 1.031 45 I CA -0.473 60.769 61.300 -0.097 0.000 1.293 45 I CB 0.599 38.532 38.000 -0.111 0.000 1.403 45 I HN 0.247 nan 8.210 nan 0.000 0.484 46 V N 7.868 127.713 119.914 -0.115 0.000 2.328 46 V HA 0.381 4.512 4.120 0.018 0.000 0.278 46 V C 0.163 176.219 176.094 -0.064 0.000 1.021 46 V CA -0.569 61.656 62.300 -0.124 0.000 0.838 46 V CB 1.565 33.298 31.823 -0.150 0.000 0.999 46 V HN 0.436 nan 8.190 nan 0.000 0.447 47 L N 6.427 127.616 121.223 -0.058 0.000 2.262 47 L HA 0.561 4.912 4.340 0.018 0.000 0.288 47 L C -0.405 176.614 176.870 0.248 0.000 1.035 47 L CA -0.223 54.700 54.840 0.139 0.000 0.820 47 L CB 1.276 43.291 42.059 -0.074 0.000 1.204 47 L HN 0.493 nan 8.230 nan 0.000 0.424 48 I N 3.699 124.409 120.570 0.233 0.000 2.304 48 I HA 0.124 4.305 4.170 0.018 0.000 0.291 48 I C 0.394 176.608 176.117 0.162 0.000 1.018 48 I CA -0.171 61.200 61.300 0.117 0.000 1.260 48 I CB 0.657 38.670 38.000 0.022 0.000 1.390 48 I HN 0.686 nan 8.210 nan 0.000 0.475 49 E N 3.648 123.965 120.200 0.195 0.000 2.389 49 E HA -0.271 4.090 4.350 0.018 0.000 0.243 49 E C -0.854 175.941 176.600 0.326 0.000 1.154 49 E CA 0.375 56.910 56.400 0.225 0.000 0.723 49 E CB -1.408 28.427 29.700 0.225 0.000 1.261 49 E HN 0.535 nan 8.360 nan 0.000 0.390 50 Y N 0.980 121.483 120.300 0.338 0.000 2.734 50 Y HA 0.106 4.667 4.550 0.017 0.000 0.353 50 Y C 1.017 177.015 175.900 0.163 0.000 1.244 50 Y CA 0.431 58.741 58.100 0.350 0.000 1.950 50 Y CB 0.145 38.787 38.460 0.302 0.000 2.028 50 Y HN 0.152 nan 8.280 nan 0.000 0.421 51 Q N -0.031 119.880 119.800 0.185 0.000 2.387 51 Q HA 0.277 4.628 4.340 0.018 0.000 0.273 51 Q C 0.664 176.577 176.000 -0.145 0.000 1.089 51 Q CA -0.914 54.907 55.803 0.031 0.000 0.824 51 Q CB 1.343 30.158 28.738 0.128 0.000 1.367 51 Q HN 0.395 nan 8.270 nan 0.000 0.443 52 N N 0.923 119.388 118.700 -0.392 0.000 2.205 52 N HA -0.196 4.555 4.740 0.018 0.000 0.186 52 N C 1.047 176.215 175.510 -0.570 0.000 1.015 52 N CA 1.086 53.730 53.050 -0.676 0.000 0.862 52 N CB 0.216 37.727 38.487 -1.626 0.000 0.986 52 N HN 0.580 nan 8.380 nan 0.000 0.429 53 E N -0.156 119.713 120.200 -0.552 0.000 2.187 53 E HA -0.144 4.217 4.350 0.018 0.000 0.199 53 E C 1.190 177.498 176.600 -0.487 0.000 1.004 53 E CA 1.232 57.279 56.400 -0.589 0.000 0.813 53 E CB -0.077 28.968 29.700 -1.092 0.000 0.736 53 E HN 0.299 nan 8.360 nan 0.000 0.468 54 F N -1.182 118.580 119.950 -0.313 0.000 2.343 54 F HA 0.059 4.596 4.527 0.017 0.000 0.286 54 F C 2.560 178.302 175.800 -0.097 0.000 1.057 54 F CA 1.416 59.194 58.000 -0.369 0.000 1.365 54 F CB -0.852 37.479 39.000 -1.114 0.000 1.114 54 F HN 0.070 nan 8.300 nan 0.000 0.545 55 T N -3.025 111.554 114.554 0.042 0.000 2.985 55 T HA 0.082 4.443 4.350 0.018 0.000 0.266 55 T C 0.743 175.400 174.700 -0.073 0.000 1.076 55 T CA 0.518 62.713 62.100 0.158 0.000 1.135 55 T CB -0.387 68.573 68.868 0.153 0.000 0.890 55 T HN -0.010 nan 8.240 nan 0.000 0.480 56 S N 1.757 117.287 115.700 -0.282 0.000 2.482 56 S HA 0.431 4.912 4.470 0.018 0.000 0.303 56 S C -1.040 173.306 174.600 -0.423 0.000 1.091 56 S CA -0.907 57.124 58.200 -0.283 0.000 1.057 56 S CB 1.386 64.612 63.200 0.042 0.000 1.031 56 S HN 0.267 nan 8.310 nan 0.000 0.485 57 D N 1.715 121.869 120.400 -0.410 0.000 2.877 57 D HA 0.243 4.894 4.640 0.018 0.000 0.220 57 D C 1.366 177.708 176.300 0.070 0.000 1.089 57 D CA 2.308 56.239 54.000 -0.116 0.000 0.811 57 D CB 0.104 40.894 40.800 -0.017 0.000 1.162 57 D HN 0.953 nan 8.370 nan 0.000 0.513 58 G N 1.697 110.559 108.800 0.103 0.000 2.258 58 G HA2 -0.188 3.783 3.960 0.018 0.000 0.233 58 G HA3 -0.188 3.783 3.960 0.018 0.000 0.233 58 G C 0.779 175.818 174.900 0.231 0.000 1.006 58 G CA 0.155 45.319 45.100 0.108 0.000 0.620 58 G HN 0.869 nan 8.290 nan 0.000 0.511 59 G N 0.064 109.044 108.800 0.301 0.000 2.414 59 G HA2 0.456 4.427 3.960 0.018 0.000 0.236 59 G HA3 0.456 4.427 3.960 0.018 0.000 0.236 59 G C 1.289 176.207 174.900 0.031 0.000 1.293 59 G CA 0.418 45.594 45.100 0.127 0.000 0.869 59 G HN 0.882 nan 8.290 nan 0.000 0.556 60 V N 2.687 122.554 119.914 -0.079 0.000 2.469 60 V HA -0.160 3.971 4.120 0.018 0.000 0.251 60 V C 2.374 178.411 176.094 -0.095 0.000 1.064 60 V CA 1.524 63.767 62.300 -0.096 0.000 1.066 60 V CB -0.378 31.350 31.823 -0.158 0.000 0.667 60 V HN 0.620 nan 8.190 nan 0.000 0.461 61 L N -1.245 119.876 121.223 -0.169 0.000 2.769 61 L HA 0.173 4.525 4.340 0.018 0.000 0.240 61 L C 1.989 178.902 176.870 0.072 0.000 1.163 61 L CA 0.046 54.829 54.840 -0.095 0.000 0.962 61 L CB -0.276 41.600 42.059 -0.304 0.000 1.258 61 L HN 0.376 nan 8.230 nan 0.000 0.513 62 H N 0.423 119.489 119.070 -0.008 0.000 2.363 62 H HA -0.042 4.529 4.556 0.023 0.000 0.301 62 H C 2.034 177.408 175.328 0.076 0.000 1.074 62 H CA 1.621 57.704 56.048 0.058 0.000 1.354 62 H CB 0.108 29.902 29.762 0.052 0.000 1.397 62 H HN 0.193 nan 8.280 nan 0.000 0.516 63 G N 0.449 109.238 108.800 -0.018 0.000 2.491 63 G HA2 -0.350 3.621 3.960 0.018 0.000 0.218 63 G HA3 -0.350 3.621 3.960 0.018 0.000 0.218 63 G C 1.982 176.834 174.900 -0.079 0.000 1.180 63 G CA 1.491 46.548 45.100 -0.072 0.000 0.774 63 G HN 0.635 nan 8.290 nan 0.000 0.562 64 A N 0.114 122.926 122.820 -0.012 0.000 1.940 64 A HA -0.082 4.249 4.320 0.018 0.000 0.221 64 A C 2.454 180.044 177.584 0.009 0.000 1.190 64 A CA 3.132 55.180 52.037 0.019 0.000 0.647 64 A CB -0.790 18.254 19.000 0.073 0.000 0.821 64 A HN 1.157 nan 8.150 nan 0.000 0.457 65 V N -4.443 115.476 119.914 0.008 0.000 3.376 65 V HA 0.654 4.785 4.120 0.018 0.000 0.313 65 V C 1.751 177.808 176.094 -0.062 0.000 1.393 65 V CA 0.598 62.912 62.300 0.023 0.000 1.125 65 V CB -0.624 31.288 31.823 0.149 0.000 1.037 65 V HN 0.512 nan 8.190 nan 0.000 0.440 66 A N 1.007 123.713 122.820 -0.189 0.000 1.929 66 A HA -0.002 4.329 4.320 0.018 0.000 0.216 66 A C 1.950 179.472 177.584 -0.103 0.000 1.176 66 A CA 1.966 53.845 52.037 -0.263 0.000 0.628 66 A CB -0.975 17.810 19.000 -0.358 0.000 0.816 66 A HN 0.705 nan 8.150 nan 0.000 0.444 67 D N -0.691 119.660 120.400 -0.081 0.000 2.123 67 D HA 0.047 4.698 4.640 0.018 0.000 0.200 67 D C 1.942 178.195 176.300 -0.078 0.000 0.976 67 D CA 1.628 55.592 54.000 -0.060 0.000 0.831 67 D CB -0.663 40.107 40.800 -0.049 0.000 0.974 67 D HN 0.191 nan 8.370 nan 0.000 0.469 68 V N 0.508 120.354 119.914 -0.112 0.000 2.270 68 V HA -0.248 3.883 4.120 0.018 0.000 0.245 68 V C 2.876 178.872 176.094 -0.163 0.000 1.043 68 V CA 1.935 64.112 62.300 -0.205 0.000 1.014 68 V CB -0.635 30.996 31.823 -0.319 0.000 0.645 68 V HN 0.487 nan 8.190 nan 0.000 0.447 69 M N -0.560 118.991 119.600 -0.081 0.000 2.089 69 M HA -0.312 4.179 4.480 0.018 0.000 0.257 69 M C 2.434 178.733 176.300 -0.000 0.000 1.071 69 M CA 2.127 57.424 55.300 -0.005 0.000 1.096 69 M CB -0.584 32.084 32.600 0.113 0.000 1.330 69 M HN 0.393 nan 8.290 nan 0.000 0.403 70 Q N -0.460 119.337 119.800 -0.005 0.000 2.046 70 Q HA -0.213 4.138 4.340 0.018 0.000 0.200 70 Q C 2.163 178.156 176.000 -0.012 0.000 0.975 70 Q CA 2.227 58.035 55.803 0.007 0.000 0.836 70 Q CB -0.308 28.434 28.738 0.007 0.000 0.896 70 Q HN 0.819 nan 8.270 nan 0.000 0.428 71 H N -0.460 118.584 119.070 -0.043 0.000 2.353 71 H HA -0.100 4.467 4.556 0.018 0.000 0.300 71 H C 2.102 177.407 175.328 -0.038 0.000 1.090 71 H CA 2.295 58.316 56.048 -0.045 0.000 1.327 71 H CB -1.125 28.594 29.762 -0.072 0.000 1.383 71 H HN 0.622 nan 8.280 nan 0.000 0.508 72 T N -3.432 111.086 114.554 -0.060 0.000 3.043 72 T HA 0.316 4.677 4.350 0.018 0.000 0.263 72 T C 2.182 176.880 174.700 -0.004 0.000 1.094 72 T CA 0.997 63.076 62.100 -0.034 0.000 1.127 72 T CB -0.539 68.291 68.868 -0.064 0.000 0.905 72 T HN 1.685 nan 8.240 nan 0.000 0.490 73 G N 2.336 111.138 108.800 0.003 0.000 2.283 73 G HA2 -0.339 3.632 3.960 0.018 0.000 0.280 73 G HA3 -0.339 3.632 3.960 0.018 0.000 0.280 73 G C 0.705 175.627 174.900 0.036 0.000 1.029 73 G CA 0.768 45.884 45.100 0.026 0.000 0.840 73 G HN 0.785 nan 8.290 nan 0.000 0.505 74 M N -1.829 117.786 119.600 0.025 0.000 2.149 74 M HA 0.137 4.628 4.480 0.018 0.000 0.261 74 M C 2.055 178.414 176.300 0.098 0.000 1.064 74 M CA 2.377 57.696 55.300 0.032 0.000 1.102 74 M CB -0.564 32.006 32.600 -0.050 0.000 1.369 74 M HN 0.322 nan 8.290 nan 0.000 0.408 75 L N 0.905 122.206 121.223 0.131 0.000 2.005 75 L HA 0.121 4.472 4.340 0.018 0.000 0.207 75 L C 2.677 179.609 176.870 0.103 0.000 1.072 75 L CA 2.162 57.109 54.840 0.179 0.000 0.744 75 L CB -1.353 40.825 42.059 0.198 0.000 0.895 75 L HN 0.424 nan 8.230 nan 0.000 0.433 76 A N -0.454 122.412 122.820 0.077 0.000 1.902 76 A HA -0.216 4.115 4.320 0.018 0.000 0.217 76 A C 2.054 179.659 177.584 0.035 0.000 1.181 76 A CA 1.854 53.921 52.037 0.050 0.000 0.623 76 A CB -0.765 18.262 19.000 0.045 0.000 0.818 76 A HN 0.613 nan 8.150 nan 0.000 0.443 77 N N -0.155 118.568 118.700 0.038 0.000 2.166 77 N HA -0.102 4.649 4.740 0.018 0.000 0.186 77 N C 1.712 177.232 175.510 0.016 0.000 1.019 77 N CA 1.916 54.983 53.050 0.028 0.000 0.856 77 N CB -0.864 37.642 38.487 0.032 0.000 0.993 77 N HN 0.508 nan 8.380 nan 0.000 0.426 78 T N 1.158 115.725 114.554 0.022 0.000 2.777 78 T HA -0.036 4.325 4.350 0.018 0.000 0.266 78 T C 2.227 176.885 174.700 -0.071 0.000 1.040 78 T CA 0.648 62.728 62.100 -0.033 0.000 1.141 78 T CB -0.400 68.428 68.868 -0.066 0.000 0.868 78 T HN -0.046 nan 8.240 nan 0.000 0.444 79 V N 1.743 121.631 119.914 -0.043 0.000 2.282 79 V HA -0.247 3.884 4.120 0.018 0.000 0.249 79 V C 2.878 178.957 176.094 -0.025 0.000 1.057 79 V CA 1.940 64.219 62.300 -0.035 0.000 1.032 79 V CB -1.177 30.644 31.823 -0.003 0.000 0.645 79 V HN 0.564 nan 8.190 nan 0.000 0.447 80 A N -0.550 122.263 122.820 -0.012 0.000 1.877 80 A HA -0.161 4.170 4.320 0.018 0.000 0.216 80 A C 2.371 179.946 177.584 -0.015 0.000 1.186 80 A CA 1.998 54.030 52.037 -0.008 0.000 0.620 80 A CB -0.737 18.264 19.000 0.001 0.000 0.822 80 A HN 0.336 nan 8.150 nan 0.000 0.443 81 V N -0.294 119.608 119.914 -0.020 0.000 2.324 81 V HA -0.261 3.870 4.120 0.018 0.000 0.250 81 V C 2.543 178.614 176.094 -0.039 0.000 1.060 81 V CA 2.165 64.449 62.300 -0.026 0.000 1.042 81 V CB -0.762 31.045 31.823 -0.027 0.000 0.650 81 V HN 0.385 nan 8.190 nan 0.000 0.450 82 V N -0.532 119.349 119.914 -0.056 0.000 2.407 82 V HA -0.189 3.942 4.120 0.018 0.000 0.245 82 V C 2.297 178.369 176.094 -0.037 0.000 1.041 82 V CA 1.844 64.106 62.300 -0.063 0.000 1.040 82 V CB -0.632 31.138 31.823 -0.089 0.000 0.671 82 V HN 0.496 nan 8.190 nan 0.000 0.455 83 D N 0.820 121.205 120.400 -0.026 0.000 2.204 83 D HA -0.256 4.395 4.640 0.018 0.000 0.189 83 D C 2.175 178.467 176.300 -0.013 0.000 1.006 83 D CA 2.214 56.205 54.000 -0.014 0.000 0.855 83 D CB -0.302 40.493 40.800 -0.009 0.000 0.946 83 D HN 0.413 nan 8.370 nan 0.000 0.448 84 A N 0.287 123.098 122.820 -0.014 0.000 1.969 84 A HA 0.023 4.354 4.320 0.018 0.000 0.218 84 A C 2.269 179.845 177.584 -0.013 0.000 1.169 84 A CA 2.283 54.314 52.037 -0.010 0.000 0.635 84 A CB -0.626 18.369 19.000 -0.008 0.000 0.810 84 A HN 0.281 nan 8.150 nan 0.000 0.445 85 A N -0.427 122.380 122.820 -0.021 0.000 1.930 85 A HA -0.106 4.226 4.320 0.018 0.000 0.217 85 A C 2.253 179.825 177.584 -0.019 0.000 1.175 85 A CA 1.359 53.382 52.037 -0.024 0.000 0.627 85 A CB -0.393 18.584 19.000 -0.039 0.000 0.815 85 A HN 0.512 nan 8.150 nan 0.000 0.443 86 R N -1.014 119.476 120.500 -0.018 0.000 2.090 86 R HA -0.104 4.247 4.340 0.018 0.000 0.228 86 R C 2.494 178.790 176.300 -0.006 0.000 1.110 86 R CA 1.310 57.404 56.100 -0.011 0.000 0.973 86 R CB -0.284 30.011 30.300 -0.007 0.000 0.869 86 R HN 0.711 nan 8.270 nan 0.000 0.440 87 Q N 0.122 119.918 119.800 -0.006 0.000 2.045 87 Q HA -0.171 4.180 4.340 0.018 0.000 0.206 87 Q C 1.695 177.693 176.000 -0.003 0.000 0.991 87 Q CA 2.035 57.836 55.803 -0.003 0.000 0.851 87 Q CB -0.102 28.635 28.738 -0.003 0.000 0.911 87 Q HN 0.355 nan 8.270 nan 0.000 0.418 88 A N -0.697 122.121 122.820 -0.004 0.000 2.235 88 A HA 0.213 4.544 4.320 0.018 0.000 0.208 88 A C 1.302 178.884 177.584 -0.003 0.000 1.172 88 A CA 0.926 52.961 52.037 -0.003 0.000 0.786 88 A CB -0.425 18.573 19.000 -0.004 0.000 0.804 88 A HN 0.629 nan 8.150 nan 0.000 0.479 89 G N -1.436 107.362 108.800 -0.004 0.000 2.147 89 G HA2 -0.191 3.781 3.960 0.018 0.000 0.244 89 G HA3 -0.191 3.781 3.960 0.018 0.000 0.244 89 G C 0.090 174.987 174.900 -0.005 0.000 1.005 89 G CA 0.181 45.279 45.100 -0.003 0.000 0.713 89 G HN 0.769 nan 8.290 nan 0.000 0.515 90 V N 2.618 122.527 119.914 -0.010 0.000 2.432 90 V HA 0.397 4.528 4.120 0.018 0.000 0.271 90 V C -1.143 174.939 176.094 -0.021 0.000 1.046 90 V CA -1.411 60.880 62.300 -0.014 0.000 0.945 90 V CB 1.292 33.105 31.823 -0.016 0.000 0.992 90 V HN 0.245 nan 8.190 nan 0.000 0.471 91 P HA 0.126 nan 4.420 nan 0.000 0.265 91 P C -0.669 176.601 177.300 -0.051 0.000 1.193 91 P CA -0.016 63.069 63.100 -0.025 0.000 0.765 91 P CB 0.479 32.168 31.700 -0.017 0.000 0.823 92 I N 4.332 124.866 120.570 -0.060 0.000 2.342 92 I HA 0.307 4.488 4.170 0.018 0.000 0.291 92 I C 0.791 176.821 176.117 -0.145 0.000 1.010 92 I CA -0.320 60.903 61.300 -0.129 0.000 1.308 92 I CB 0.222 38.142 38.000 -0.134 0.000 1.400 92 I HN 0.283 nan 8.210 nan 0.000 0.488 93 M N 5.955 125.429 119.600 -0.209 0.000 2.125 93 M HA 0.358 4.850 4.480 0.018 0.000 0.321 93 M C -0.589 175.566 176.300 -0.242 0.000 0.983 93 M CA -0.449 54.757 55.300 -0.158 0.000 0.934 93 M CB 1.515 34.043 32.600 -0.120 0.000 1.542 93 M HN 0.390 nan 8.290 nan 0.000 0.424 94 H N 2.031 121.083 119.070 -0.031 0.000 2.517 94 H HA 0.533 5.105 4.556 0.026 0.000 0.317 94 H C -0.586 174.729 175.328 -0.021 0.000 1.080 94 H CA -0.370 55.675 56.048 -0.006 0.000 1.301 94 H CB 1.497 31.258 29.762 -0.001 0.000 1.425 94 H HN 0.777 nan 8.280 nan 0.000 0.471 95 A N 6.351 129.225 122.820 0.089 0.000 2.664 95 A HA 0.318 4.649 4.320 0.018 0.000 0.338 95 A C -2.593 175.004 177.584 0.022 0.000 1.280 95 A CA -1.470 50.572 52.037 0.009 0.000 0.809 95 A CB 0.386 19.349 19.000 -0.060 0.000 1.114 95 A HN 0.362 nan 8.150 nan 0.000 0.479 96 P HA 0.433 nan 4.420 nan 0.000 0.284 96 P C -0.449 176.760 177.300 -0.151 0.000 1.258 96 P CA -0.389 62.693 63.100 -0.029 0.000 0.824 96 P CB 1.672 33.367 31.700 -0.008 0.000 1.038 97 I N 2.179 122.583 120.570 -0.277 0.000 2.392 97 I HA 0.454 4.635 4.170 0.018 0.000 0.295 97 I C -0.395 175.472 176.117 -0.417 0.000 0.985 97 I CA 0.042 61.065 61.300 -0.463 0.000 1.221 97 I CB 1.288 38.889 38.000 -0.665 0.000 1.366 97 I HN 0.485 nan 8.210 nan 0.000 0.467 98 T N 2.990 117.235 114.554 -0.515 0.000 2.923 98 T HA 0.571 4.932 4.350 0.018 0.000 0.311 98 T C -1.018 173.305 174.700 -0.629 0.000 1.183 98 T CA -0.633 61.275 62.100 -0.319 0.000 1.020 98 T CB 1.138 69.907 68.868 -0.165 0.000 1.165 98 T HN 0.268 nan 8.240 nan 0.000 0.482 99 F N 1.194 121.136 119.950 -0.014 0.000 2.529 99 F HA 0.723 5.261 4.527 0.018 0.000 0.320 99 F C 0.777 176.461 175.800 -0.194 0.000 1.118 99 F CA -1.151 56.792 58.000 -0.094 0.000 0.915 99 F CB 1.821 40.758 39.000 -0.106 0.000 1.161 99 F HN 1.021 nan 8.300 nan 0.000 0.445 100 A N 2.308 125.122 122.820 -0.010 0.000 2.587 100 A HA 0.027 4.358 4.320 0.018 0.000 0.235 100 A C 0.412 177.900 177.584 -0.161 0.000 1.044 100 A CA -0.112 51.888 52.037 -0.062 0.000 0.754 100 A CB -0.049 18.933 19.000 -0.030 0.000 0.968 100 A HN 0.845 nan 8.150 nan 0.000 0.509 101 E N 1.038 121.149 120.200 -0.148 0.000 2.414 101 E HA 0.315 4.676 4.350 0.018 0.000 0.263 101 E C 1.325 177.831 176.600 -0.157 0.000 1.000 101 E CA 1.044 57.330 56.400 -0.190 0.000 0.914 101 E CB 0.073 29.717 29.700 -0.093 0.000 0.948 101 E HN 1.491 nan 8.360 nan 0.000 0.444 102 G N 3.898 112.599 108.800 -0.166 0.000 2.179 102 G HA2 -0.357 3.614 3.960 0.018 0.000 0.260 102 G HA3 -0.357 3.614 3.960 0.018 0.000 0.260 102 G C 0.251 175.209 174.900 0.095 0.000 0.977 102 G CA 0.210 45.313 45.100 0.004 0.000 0.641 102 G HN 0.774 nan 8.290 nan 0.000 0.533 103 Y N -1.890 118.415 120.300 0.009 0.000 3.978 103 Y HA -0.269 4.292 4.550 0.019 0.000 0.219 103 Y C 2.148 178.053 175.900 0.008 0.000 1.153 103 Y CA 1.195 59.292 58.100 -0.004 0.000 1.718 103 Y CB -1.755 36.640 38.460 -0.107 0.000 1.541 103 Y HN 0.791 nan 8.280 nan 0.000 0.640 104 G N -0.084 108.773 108.800 0.094 0.000 2.559 104 G HA2 -0.153 3.818 3.960 0.018 0.000 0.216 104 G HA3 -0.153 3.818 3.960 0.018 0.000 0.216 104 G C 1.161 176.108 174.900 0.077 0.000 1.126 104 G CA 0.790 45.931 45.100 0.069 0.000 0.778 104 G HN 0.633 nan 8.290 nan 0.000 0.543 105 E N -0.588 119.676 120.200 0.107 0.000 2.502 105 E HA 0.208 4.569 4.350 0.018 0.000 0.194 105 E C 0.527 177.206 176.600 0.133 0.000 1.062 105 E CA -0.098 56.369 56.400 0.111 0.000 0.867 105 E CB 0.217 29.993 29.700 0.126 0.000 0.888 105 E HN 0.347 nan 8.360 nan 0.000 0.510 106 L N -0.242 121.063 121.223 0.137 0.000 2.286 106 L HA 0.302 4.653 4.340 0.018 0.000 0.265 106 L C 0.575 177.484 176.870 0.065 0.000 1.012 106 L CA -0.979 53.924 54.840 0.105 0.000 0.818 106 L CB 1.606 43.720 42.059 0.090 0.000 1.337 106 L HN -0.141 nan 8.230 nan 0.000 0.438 107 T N -0.099 114.488 114.554 0.056 0.000 2.946 107 T HA -0.058 4.303 4.350 0.018 0.000 0.312 107 T C 1.210 175.909 174.700 -0.002 0.000 1.066 107 T CA 0.426 62.558 62.100 0.052 0.000 1.138 107 T CB 0.381 69.303 68.868 0.090 0.000 1.014 107 T HN 0.595 nan 8.240 nan 0.000 0.544 108 R N 1.456 121.931 120.500 -0.043 0.000 2.193 108 R HA -0.021 4.331 4.340 0.018 0.000 0.229 108 R C 0.584 176.625 176.300 -0.431 0.000 1.110 108 R CA 1.056 57.019 56.100 -0.229 0.000 0.988 108 R CB 0.023 30.155 30.300 -0.279 0.000 0.871 108 R HN 0.665 nan 8.270 nan 0.000 0.458 109 H N 0.203 119.290 119.070 0.028 0.000 2.355 109 H HA 0.238 4.806 4.556 0.019 0.000 0.232 109 H C -2.226 173.142 175.328 0.067 0.000 1.422 109 H CA -1.968 54.102 56.048 0.037 0.000 1.261 109 H CB 0.580 30.367 29.762 0.042 0.000 1.595 109 H HN 0.195 nan 8.280 nan 0.000 0.529 110 P HA 0.014 nan 4.420 nan 0.000 0.271 110 P C -0.307 177.068 177.300 0.124 0.000 1.218 110 P CA 0.047 63.178 63.100 0.052 0.000 0.780 110 P CB 0.996 32.653 31.700 -0.072 0.000 0.901 111 Y N -0.278 120.031 120.300 0.015 0.000 2.659 111 Y HA 0.683 5.244 4.550 0.019 0.000 0.333 111 Y C 0.834 176.739 175.900 0.009 0.000 1.064 111 Y CA -0.316 57.791 58.100 0.012 0.000 1.141 111 Y CB 0.393 38.865 38.460 0.020 0.000 1.316 111 Y HN 0.870 nan 8.280 nan 0.000 0.509 112 G N 1.377 110.214 108.800 0.063 0.000 2.575 112 G HA2 -0.394 3.577 3.960 0.018 0.000 0.267 112 G HA3 -0.394 3.577 3.960 0.018 0.000 0.267 112 G C 0.455 175.317 174.900 -0.063 0.000 1.264 112 G CA 0.719 45.803 45.100 -0.026 0.000 0.935 112 G HN 1.374 nan 8.290 nan 0.000 0.568 113 I N 0.643 121.176 120.570 -0.061 0.000 2.163 113 I HA -0.089 4.092 4.170 0.018 0.000 0.243 113 I C 2.722 178.816 176.117 -0.039 0.000 1.085 113 I CA 2.351 63.640 61.300 -0.018 0.000 1.347 113 I CB -0.408 37.600 38.000 0.014 0.000 1.044 113 I HN 0.497 nan 8.210 nan 0.000 0.408 114 L N 0.358 121.532 121.223 -0.083 0.000 2.187 114 L HA -0.256 4.095 4.340 0.018 0.000 0.213 114 L C 2.501 179.269 176.870 -0.171 0.000 1.100 114 L CA 1.691 56.463 54.840 -0.114 0.000 0.765 114 L CB -0.821 41.166 42.059 -0.120 0.000 0.904 114 L HN 0.337 nan 8.230 nan 0.000 0.437 115 K N 0.525 120.847 120.400 -0.130 0.000 2.097 115 K HA -0.146 4.185 4.320 0.018 0.000 0.206 115 K C 2.016 178.535 176.600 -0.135 0.000 1.049 115 K CA 1.435 57.649 56.287 -0.122 0.000 0.933 115 K CB -0.275 32.198 32.500 -0.045 0.000 0.717 115 K HN 0.282 nan 8.250 nan 0.000 0.442 116 G N 0.181 108.924 108.800 -0.094 0.000 2.448 116 G HA2 -0.139 3.832 3.960 0.018 0.000 0.218 116 G HA3 -0.139 3.832 3.960 0.018 0.000 0.218 116 G C 1.397 176.228 174.900 -0.116 0.000 1.135 116 G CA 0.616 45.670 45.100 -0.077 0.000 0.784 116 G HN 0.197 nan 8.290 nan 0.000 0.543 117 V N 0.295 120.121 119.914 -0.146 0.000 2.453 117 V HA -0.109 4.022 4.120 0.018 0.000 0.247 117 V C 2.913 178.747 176.094 -0.433 0.000 1.048 117 V CA 1.202 63.395 62.300 -0.179 0.000 1.049 117 V CB 0.062 31.801 31.823 -0.139 0.000 0.672 117 V HN 0.245 nan 8.190 nan 0.000 0.457 118 V N 0.040 119.592 119.914 -0.602 0.000 2.302 118 V HA -0.176 3.955 4.120 0.018 0.000 0.243 118 V C 2.251 178.032 176.094 -0.521 0.000 1.036 118 V CA 1.993 63.724 62.300 -0.949 0.000 1.020 118 V CB -0.610 30.767 31.823 -0.743 0.000 0.657 118 V HN 0.524 nan 8.190 nan 0.000 0.453 119 D N 0.923 121.143 120.400 -0.300 0.000 2.178 119 D HA -0.113 4.538 4.640 0.018 0.000 0.201 119 D C 2.039 178.258 176.300 -0.135 0.000 0.980 119 D CA 1.633 55.528 54.000 -0.175 0.000 0.842 119 D CB -0.406 40.325 40.800 -0.116 0.000 0.948 119 D HN 0.507 nan 8.370 nan 0.000 0.472 120 G N 0.061 108.774 108.800 -0.144 0.000 2.920 120 G HA2 -0.122 3.849 3.960 0.018 0.000 0.208 120 G HA3 -0.122 3.849 3.960 0.018 0.000 0.208 120 G C 0.298 175.152 174.900 -0.077 0.000 1.159 120 G CA -0.280 44.760 45.100 -0.101 0.000 0.784 120 G HN 0.136 nan 8.290 nan 0.000 0.535 121 K N -0.429 119.934 120.400 -0.062 0.000 3.730 121 K HA -0.176 4.155 4.320 0.018 0.000 0.276 121 K C 0.321 176.962 176.600 0.067 0.000 0.904 121 K CA 0.276 56.619 56.287 0.094 0.000 0.741 121 K CB -1.549 31.003 32.500 0.087 0.000 1.542 121 K HN 0.490 nan 8.250 nan 0.000 0.446 122 A N 0.496 123.343 122.820 0.045 0.000 2.312 122 A HA 0.730 5.061 4.320 0.018 0.000 0.328 122 A C 0.490 178.129 177.584 0.092 0.000 1.158 122 A CA -0.440 51.499 52.037 -0.163 0.000 0.821 122 A CB 0.135 18.914 19.000 -0.369 0.000 1.170 122 A HN 0.460 nan 8.150 nan 0.000 0.490 123 F N -0.206 119.792 119.950 0.080 0.000 3.080 123 F HA -0.178 4.359 4.527 0.016 0.000 0.292 123 F C 0.456 176.352 175.800 0.159 0.000 0.891 123 F CA 0.212 58.282 58.000 0.117 0.000 1.086 123 F CB -2.077 37.069 39.000 0.242 0.000 1.095 123 F HN 0.283 nan 8.300 nan 0.000 0.633 124 V N 1.238 121.255 119.914 0.172 0.000 2.529 124 V HA -0.041 4.090 4.120 0.018 0.000 0.292 124 V C 0.976 177.098 176.094 0.048 0.000 1.028 124 V CA -0.307 62.032 62.300 0.065 0.000 1.074 124 V CB 1.165 32.985 31.823 -0.005 0.000 0.958 124 V HN 0.259 nan 8.190 nan 0.000 0.481 125 K N 4.049 124.459 120.400 0.017 0.000 2.489 125 K HA 0.264 4.595 4.320 0.018 0.000 0.278 125 K C 1.247 177.844 176.600 -0.004 0.000 1.000 125 K CA 0.996 57.281 56.287 -0.004 0.000 1.012 125 K CB 0.025 32.505 32.500 -0.033 0.000 0.903 125 K HN 1.040 nan 8.250 nan 0.000 0.485 126 G N 2.260 111.060 108.800 -0.001 0.000 2.205 126 G HA2 -0.311 3.660 3.960 0.018 0.000 0.261 126 G HA3 -0.311 3.660 3.960 0.018 0.000 0.261 126 G C 0.207 175.124 174.900 0.028 0.000 0.980 126 G CA 0.651 45.754 45.100 0.006 0.000 0.632 126 G HN 0.887 nan 8.290 nan 0.000 0.533 127 T N -3.489 111.088 114.554 0.038 0.000 2.881 127 T HA 0.448 4.809 4.350 0.018 0.000 0.278 127 T C 0.972 175.737 174.700 0.107 0.000 0.982 127 T CA 0.345 62.493 62.100 0.080 0.000 0.989 127 T CB 1.747 70.662 68.868 0.078 0.000 1.058 127 T HN 0.746 nan 8.240 nan 0.000 0.529 128 W N 1.594 122.877 121.300 -0.029 0.000 2.358 128 W HA 0.061 4.715 4.660 -0.009 0.000 0.303 128 W C 2.245 178.739 176.519 -0.040 0.000 1.208 128 W CA 1.879 59.205 57.345 -0.032 0.000 1.274 128 W CB -0.965 28.472 29.460 -0.038 0.000 1.138 128 W HN 0.904 nan 8.180 nan 0.000 0.515 129 G N 0.484 109.265 108.800 -0.032 0.000 2.505 129 G HA2 -0.315 3.656 3.960 0.018 0.000 0.220 129 G HA3 -0.315 3.656 3.960 0.018 0.000 0.220 129 G C 1.561 176.274 174.900 -0.312 0.000 1.145 129 G CA 1.612 46.517 45.100 -0.325 0.000 0.761 129 G HN 0.519 nan 8.290 nan 0.000 0.571 130 A N 0.155 122.906 122.820 -0.116 0.000 2.167 130 A HA 0.659 4.991 4.320 0.018 0.000 0.214 130 A C 1.619 179.171 177.584 -0.053 0.000 1.151 130 A CA 1.090 53.136 52.037 0.014 0.000 0.735 130 A CB -0.277 18.761 19.000 0.064 0.000 0.802 130 A HN 0.823 nan 8.150 nan 0.000 0.467 131 A N -0.208 122.515 122.820 -0.162 0.000 2.351 131 A HA 0.554 4.885 4.320 0.018 0.000 0.257 131 A C 0.154 177.642 177.584 -0.161 0.000 1.087 131 A CA -0.451 51.496 52.037 -0.149 0.000 0.798 131 A CB -0.052 18.852 19.000 -0.159 0.000 1.033 131 A HN 0.351 nan 8.150 nan 0.000 0.488 132 I N 1.095 121.606 120.570 -0.098 0.000 2.754 132 I HA 0.053 4.234 4.170 0.018 0.000 0.285 132 I C 0.743 176.824 176.117 -0.061 0.000 1.166 132 I CA 0.283 61.552 61.300 -0.050 0.000 1.417 132 I CB 1.048 38.996 38.000 -0.087 0.000 1.382 132 I HN 0.450 nan 8.210 nan 0.000 0.588 133 V N 6.247 126.166 119.914 0.008 0.000 2.763 133 V HA -0.077 4.054 4.120 0.018 0.000 0.306 133 V C 1.003 177.108 176.094 0.018 0.000 1.059 133 V CA 0.139 62.442 62.300 0.005 0.000 1.138 133 V CB 0.889 32.764 31.823 0.087 0.000 0.940 133 V HN 0.795 nan 8.190 nan 0.000 0.489 134 D N 3.745 124.159 120.400 0.024 0.000 2.126 134 D HA -0.203 4.448 4.640 0.018 0.000 0.190 134 D C 1.848 178.163 176.300 0.025 0.000 1.001 134 D CA 2.159 56.176 54.000 0.029 0.000 0.841 134 D CB 0.037 40.869 40.800 0.053 0.000 0.949 134 D HN 0.845 nan 8.370 nan 0.000 0.446 135 E N -0.467 119.757 120.200 0.040 0.000 2.331 135 E HA -0.077 4.284 4.350 0.018 0.000 0.199 135 E C 1.211 177.823 176.600 0.020 0.000 1.008 135 E CA 0.498 56.919 56.400 0.034 0.000 0.843 135 E CB 0.025 29.755 29.700 0.049 0.000 0.761 135 E HN 0.313 nan 8.360 nan 0.000 0.507 136 L N -0.373 120.862 121.223 0.021 0.000 3.168 136 L HA 0.371 4.722 4.340 0.018 0.000 0.277 136 L C 0.122 176.980 176.870 -0.019 0.000 1.245 136 L CA -0.781 54.071 54.840 0.020 0.000 1.035 136 L CB 0.417 42.481 42.059 0.008 0.000 1.399 136 L HN -0.052 nan 8.230 nan 0.000 0.580 137 A N 1.245 124.037 122.820 -0.046 0.000 2.584 137 A HA 0.198 4.529 4.320 0.018 0.000 0.239 137 A C -2.126 175.382 177.584 -0.128 0.000 1.043 137 A CA -0.499 51.477 52.037 -0.102 0.000 0.756 137 A CB -0.661 18.307 19.000 -0.052 0.000 0.963 137 A HN 0.041 nan 8.150 nan 0.000 0.511 138 P HA 0.258 nan 4.420 nan 0.000 0.267 138 P C -0.268 177.002 177.300 -0.051 0.000 1.205 138 P CA 0.120 63.120 63.100 -0.165 0.000 0.765 138 P CB 0.825 32.379 31.700 -0.244 0.000 0.828 139 V N 2.314 122.231 119.914 0.005 0.000 3.166 139 V HA 0.579 4.710 4.120 0.018 0.000 0.317 139 V C 0.660 176.762 176.094 0.014 0.000 1.136 139 V CA -0.504 61.799 62.300 0.005 0.000 1.035 139 V CB 1.738 33.567 31.823 0.011 0.000 1.110 139 V HN 0.635 nan 8.190 nan 0.000 0.450 140 N N 0.866 119.571 118.700 0.008 0.000 2.411 140 N HA 0.410 5.161 4.740 0.018 0.000 0.261 140 N C 1.219 176.737 175.510 0.013 0.000 1.248 140 N CA 0.844 53.899 53.050 0.009 0.000 0.885 140 N CB 0.180 38.670 38.487 0.005 0.000 1.062 140 N HN 1.989 nan 8.380 nan 0.000 0.471 141 G N 0.553 109.362 108.800 0.015 0.000 2.308 141 G HA2 -0.207 3.764 3.960 0.018 0.000 0.221 141 G HA3 -0.207 3.764 3.960 0.018 0.000 0.221 141 G C -0.007 174.908 174.900 0.024 0.000 1.032 141 G CA 0.228 45.337 45.100 0.016 0.000 0.623 141 G HN 0.849 nan 8.290 nan 0.000 0.506 142 D N 1.063 121.486 120.400 0.039 0.000 2.449 142 D HA 0.444 5.095 4.640 0.018 0.000 0.236 142 D C 0.942 177.283 176.300 0.067 0.000 1.149 142 D CA 0.442 54.484 54.000 0.070 0.000 0.878 142 D CB 0.709 41.594 40.800 0.142 0.000 1.198 142 D HN 0.468 nan 8.370 nan 0.000 0.446 143 I N 0.881 121.493 120.570 0.071 0.000 2.460 143 I HA 0.246 4.427 4.170 0.018 0.000 0.298 143 I C -0.334 175.836 176.117 0.088 0.000 0.989 143 I CA -0.980 60.352 61.300 0.053 0.000 1.173 143 I CB 1.717 39.730 38.000 0.022 0.000 1.338 143 I HN -0.072 nan 8.210 nan 0.000 0.456 144 V N 6.649 126.595 119.914 0.053 0.000 2.304 144 V HA 0.301 4.432 4.120 0.018 0.000 0.278 144 V C 0.235 176.335 176.094 0.010 0.000 1.018 144 V CA -0.685 61.646 62.300 0.051 0.000 0.814 144 V CB 1.100 32.931 31.823 0.014 0.000 1.021 144 V HN 0.401 nan 8.190 nan 0.000 0.440 145 I N 4.175 124.745 120.570 0.000 0.000 2.648 145 I HA 0.236 4.417 4.170 0.018 0.000 0.284 145 I C 0.671 176.758 176.117 -0.051 0.000 1.153 145 I CA 0.359 61.637 61.300 -0.037 0.000 1.426 145 I CB 0.146 38.104 38.000 -0.071 0.000 1.381 145 I HN 0.669 nan 8.210 nan 0.000 0.571 146 E N 3.120 123.284 120.200 -0.061 0.000 2.227 146 E HA 0.629 4.991 4.350 0.018 0.000 0.268 146 E C 0.573 177.123 176.600 -0.085 0.000 0.907 146 E CA -0.363 55.993 56.400 -0.073 0.000 0.786 146 E CB 2.077 31.738 29.700 -0.065 0.000 1.191 146 E HN 0.821 nan 8.360 nan 0.000 0.411 147 G N 2.356 111.096 108.800 -0.101 0.000 2.428 147 G HA2 -0.243 3.728 3.960 0.018 0.000 0.199 147 G HA3 -0.243 3.728 3.960 0.018 0.000 0.199 147 G C 0.264 175.082 174.900 -0.137 0.000 1.005 147 G CA -0.314 44.725 45.100 -0.102 0.000 0.671 147 G HN 0.397 nan 8.290 nan 0.000 0.485 148 K N 1.054 121.360 120.400 -0.157 0.000 2.491 148 K HA 0.275 4.606 4.320 0.018 0.000 0.279 148 K C 1.253 177.683 176.600 -0.283 0.000 1.026 148 K CA 0.484 56.660 56.287 -0.184 0.000 1.070 148 K CB 0.276 32.665 32.500 -0.185 0.000 0.887 148 K HN 0.204 nan 8.250 nan 0.000 0.481 149 R N 2.212 122.590 120.500 -0.204 0.000 2.635 149 R HA 0.154 4.505 4.340 0.018 0.000 0.241 149 R C 0.638 176.960 176.300 0.038 0.000 0.941 149 R CA 0.367 56.350 56.100 -0.195 0.000 1.014 149 R CB 0.704 30.975 30.300 -0.049 0.000 1.517 149 R HN 0.737 nan 8.270 nan 0.000 0.594 150 G N 0.211 109.020 108.800 0.014 0.000 2.828 150 G HA2 0.381 4.352 3.960 0.018 0.000 0.244 150 G HA3 0.381 4.352 3.960 0.018 0.000 0.244 150 G C 0.536 175.446 174.900 0.017 0.000 1.365 150 G CA -0.476 44.652 45.100 0.046 0.000 1.041 150 G HN -0.105 nan 8.290 nan 0.000 0.560 151 L N -0.306 120.931 121.223 0.023 0.000 2.202 151 L HA 0.165 4.516 4.340 0.018 0.000 0.205 151 L C 0.848 177.724 176.870 0.010 0.000 1.083 151 L CA 0.668 55.520 54.840 0.020 0.000 0.790 151 L CB -1.035 41.041 42.059 0.027 0.000 0.942 151 L HN 0.394 nan 8.230 nan 0.000 0.452 152 D N 0.051 120.464 120.400 0.021 0.000 2.336 152 D HA 0.047 4.698 4.640 0.018 0.000 0.249 152 D C 1.102 177.418 176.300 0.026 0.000 1.213 152 D CA 0.181 54.209 54.000 0.046 0.000 0.870 152 D CB 1.288 42.134 40.800 0.077 0.000 1.076 152 D HN 0.006 nan 8.370 nan 0.000 0.483 153 T N 3.304 117.841 114.554 -0.028 0.000 2.849 153 T HA -0.163 4.199 4.350 0.018 0.000 0.270 153 T C 1.512 176.104 174.700 -0.179 0.000 1.066 153 T CA 1.069 63.078 62.100 -0.151 0.000 1.130 153 T CB -0.275 68.421 68.868 -0.286 0.000 0.864 153 T HN 0.452 nan 8.240 nan 0.000 0.481 154 F N 1.124 121.062 119.950 -0.020 0.000 2.558 154 F HA 0.281 4.820 4.527 0.021 0.000 0.298 154 F C 2.488 178.295 175.800 0.013 0.000 1.119 154 F CA 0.226 58.229 58.000 0.005 0.000 1.451 154 F CB -0.399 38.617 39.000 0.027 0.000 1.091 154 F HN 0.119 nan 8.300 nan 0.000 0.563 155 A N -0.493 122.422 122.820 0.157 0.000 2.014 155 A HA -0.078 4.253 4.320 0.018 0.000 0.218 155 A C 1.711 179.330 177.584 0.059 0.000 1.163 155 A CA 1.619 53.715 52.037 0.099 0.000 0.652 155 A CB -0.595 18.448 19.000 0.070 0.000 0.808 155 A HN 0.294 nan 8.150 nan 0.000 0.449 156 S N -1.785 113.930 115.700 0.026 0.000 3.093 156 S HA 0.357 4.838 4.470 0.018 0.000 0.251 156 S C 0.057 174.638 174.600 -0.030 0.000 0.905 156 S CA 0.399 58.598 58.200 -0.002 0.000 1.124 156 S CB -0.656 62.534 63.200 -0.017 0.000 1.124 156 S HN 0.887 nan 8.310 nan 0.000 0.574 157 T N -0.557 113.982 114.554 -0.025 0.000 2.812 157 T HA 0.516 4.877 4.350 0.018 0.000 0.294 157 T C -0.235 174.448 174.700 -0.027 0.000 1.159 157 T CA -0.446 61.622 62.100 -0.054 0.000 1.008 157 T CB 1.083 69.891 68.868 -0.099 0.000 1.289 157 T HN 0.054 nan 8.240 nan 0.000 0.514 158 N N 0.497 119.175 118.700 -0.037 0.000 2.313 158 N HA 0.086 4.837 4.740 0.018 0.000 0.207 158 N C 1.341 176.878 175.510 0.046 0.000 1.141 158 N CA -0.335 52.719 53.050 0.007 0.000 0.830 158 N CB -0.365 38.097 38.487 -0.042 0.000 1.008 158 N HN 0.435 nan 8.380 nan 0.000 0.481 159 L N 1.064 122.258 121.223 -0.048 0.000 1.990 159 L HA -0.163 4.188 4.340 0.018 0.000 0.213 159 L C 1.681 178.551 176.870 0.001 0.000 1.072 159 L CA 1.944 56.705 54.840 -0.132 0.000 0.755 159 L CB -1.109 40.688 42.059 -0.436 0.000 0.889 159 L HN 0.149 nan 8.230 nan 0.000 0.432 160 D N -1.527 118.957 120.400 0.141 0.000 2.104 160 D HA -0.298 4.353 4.640 0.018 0.000 0.194 160 D C 2.109 178.573 176.300 0.273 0.000 0.994 160 D CA 1.603 55.811 54.000 0.347 0.000 0.830 160 D CB -0.314 40.752 40.800 0.443 0.000 0.959 160 D HN 0.401 nan 8.370 nan 0.000 0.452 161 F N 0.429 120.442 119.950 0.105 0.000 2.126 161 F HA -0.121 4.417 4.527 0.018 0.000 0.299 161 F C 1.966 177.805 175.800 0.064 0.000 1.096 161 F CA 1.299 59.344 58.000 0.076 0.000 1.255 161 F CB -0.053 38.974 39.000 0.045 0.000 0.997 161 F HN 0.019 nan 8.300 nan 0.000 0.479 162 I N -0.247 120.502 120.570 0.300 0.000 2.193 162 I HA -0.282 3.899 4.170 0.018 0.000 0.240 162 I C 2.270 178.433 176.117 0.077 0.000 1.084 162 I CA 1.020 62.435 61.300 0.192 0.000 1.365 162 I CB -0.532 37.553 38.000 0.143 0.000 1.064 162 I HN 0.135 nan 8.210 nan 0.000 0.410 163 L N 0.203 121.473 121.223 0.079 0.000 2.013 163 L HA -0.245 4.106 4.340 0.018 0.000 0.212 163 L C 2.807 179.761 176.870 0.140 0.000 1.073 163 L CA 1.322 56.221 54.840 0.099 0.000 0.753 163 L CB -0.732 41.387 42.059 0.100 0.000 0.890 163 L HN 0.223 nan 8.230 nan 0.000 0.432 164 R N -0.542 120.034 120.500 0.126 0.000 2.066 164 R HA -0.088 4.263 4.340 0.018 0.000 0.232 164 R C 2.558 178.816 176.300 -0.069 0.000 1.131 164 R CA 1.516 57.640 56.100 0.039 0.000 0.955 164 R CB -1.164 29.131 30.300 -0.009 0.000 0.851 164 R HN 0.277 nan 8.270 nan 0.000 0.432 165 S N 0.866 116.461 115.700 -0.175 0.000 2.383 165 S HA -0.108 4.373 4.470 0.018 0.000 0.229 165 S C 1.611 176.169 174.600 -0.070 0.000 1.030 165 S CA 1.304 59.387 58.200 -0.194 0.000 1.002 165 S CB 0.064 63.092 63.200 -0.288 0.000 0.829 165 S HN 0.270 nan 8.310 nan 0.000 0.467 166 K N -0.274 120.112 120.400 -0.023 0.000 2.418 166 K HA 0.149 4.480 4.320 0.018 0.000 0.195 166 K C 1.144 177.750 176.600 0.009 0.000 1.035 166 K CA 0.534 56.823 56.287 0.003 0.000 1.003 166 K CB -0.085 32.427 32.500 0.019 0.000 0.793 166 K HN 0.498 nan 8.250 nan 0.000 0.494 167 G N 1.410 110.218 108.800 0.013 0.000 2.149 167 G HA2 -0.205 3.766 3.960 0.018 0.000 0.235 167 G HA3 -0.205 3.766 3.960 0.018 0.000 0.235 167 G C -0.087 174.844 174.900 0.051 0.000 1.018 167 G CA -0.195 44.916 45.100 0.019 0.000 0.728 167 G HN 0.096 nan 8.290 nan 0.000 0.508 168 V N 1.284 121.255 119.914 0.094 0.000 2.461 168 V HA 0.467 4.598 4.120 0.018 0.000 0.275 168 V C 0.947 177.190 176.094 0.247 0.000 1.047 168 V CA 0.577 62.955 62.300 0.130 0.000 0.955 168 V CB 1.587 33.472 31.823 0.103 0.000 0.988 168 V HN 0.531 nan 8.190 nan 0.000 0.471 169 D N 1.405 121.925 120.400 0.200 0.000 2.469 169 D HA 0.095 4.746 4.640 0.018 0.000 0.213 169 D C 0.276 176.754 176.300 0.296 0.000 1.135 169 D CA -0.033 54.118 54.000 0.251 0.000 0.834 169 D CB 0.562 41.402 40.800 0.068 0.000 1.009 169 D HN 0.466 nan 8.370 nan 0.000 0.507 170 T N 1.568 116.244 114.554 0.204 0.000 2.879 170 T HA 0.558 4.919 4.350 0.018 0.000 0.290 170 T C -0.217 174.524 174.700 0.068 0.000 0.993 170 T CA -0.807 61.375 62.100 0.135 0.000 0.975 170 T CB 1.679 70.594 68.868 0.078 0.000 0.981 170 T HN 0.239 nan 8.240 nan 0.000 0.439 171 I N -0.126 120.465 120.570 0.035 0.000 2.498 171 I HA 0.805 4.986 4.170 0.018 0.000 0.290 171 I C -1.164 174.938 176.117 -0.026 0.000 1.032 171 I CA -1.335 59.940 61.300 -0.042 0.000 1.073 171 I CB 1.844 39.754 38.000 -0.149 0.000 1.251 171 I HN 0.235 nan 8.210 nan 0.000 0.426 172 V N 6.957 126.848 119.914 -0.037 0.000 2.333 172 V HA 0.394 4.525 4.120 0.018 0.000 0.274 172 V C 0.266 176.337 176.094 -0.039 0.000 1.028 172 V CA -0.437 61.846 62.300 -0.028 0.000 0.851 172 V CB 1.175 32.986 31.823 -0.021 0.000 1.000 172 V HN 0.570 nan 8.190 nan 0.000 0.456 173 L N 4.864 126.064 121.223 -0.038 0.000 2.289 173 L HA 0.839 5.190 4.340 0.018 0.000 0.285 173 L C 0.725 177.596 176.870 0.002 0.000 1.049 173 L CA -0.025 54.792 54.840 -0.039 0.000 0.804 173 L CB 1.421 43.431 42.059 -0.081 0.000 1.195 173 L HN 0.754 nan 8.230 nan 0.000 0.428 174 G N 0.747 109.576 108.800 0.049 0.000 2.642 174 G HA2 0.793 4.764 3.960 0.018 0.000 0.293 174 G HA3 0.793 4.764 3.960 0.018 0.000 0.293 174 G C -0.482 174.464 174.900 0.077 0.000 1.341 174 G CA -0.100 45.062 45.100 0.104 0.000 0.916 174 G HN 0.938 nan 8.290 nan 0.000 0.474 175 G N -1.253 107.418 108.800 -0.215 0.000 2.265 175 G HA2 0.339 4.310 3.960 0.018 0.000 0.246 175 G HA3 0.339 4.310 3.960 0.018 0.000 0.246 175 G C -1.159 173.263 174.900 -0.797 0.000 1.299 175 G CA -0.628 44.011 45.100 -0.767 0.000 1.117 175 G HN 0.958 nan 8.290 nan 0.000 0.485 176 F N 0.065 119.761 119.950 -0.423 0.000 2.561 176 F HA 0.799 5.336 4.527 0.018 0.000 0.321 176 F C 0.527 176.163 175.800 -0.274 0.000 1.065 176 F CA -0.970 56.748 58.000 -0.470 0.000 0.934 176 F CB 1.987 40.361 39.000 -1.043 0.000 1.215 176 F HN 0.379 nan 8.300 nan 0.000 0.471 177 L N 1.147 122.367 121.223 -0.005 0.000 2.360 177 L HA 0.388 4.739 4.340 0.018 0.000 0.271 177 L C 1.150 178.031 176.870 0.018 0.000 1.057 177 L CA -0.426 54.396 54.840 -0.030 0.000 0.803 177 L CB 1.553 43.622 42.059 0.017 0.000 1.207 177 L HN 0.752 nan 8.230 nan 0.000 0.445 178 T N 0.431 115.006 114.554 0.035 0.000 2.592 178 T HA -0.203 4.158 4.350 0.018 0.000 0.267 178 T C 1.405 176.188 174.700 0.138 0.000 1.060 178 T CA 2.289 64.453 62.100 0.106 0.000 1.167 178 T CB -0.294 68.615 68.868 0.069 0.000 0.863 178 T HN 0.803 nan 8.240 nan 0.000 0.431 179 N N 0.017 118.764 118.700 0.077 0.000 2.353 179 N HA 0.077 4.829 4.740 0.018 0.000 0.185 179 N C 1.559 177.109 175.510 0.066 0.000 1.098 179 N CA 0.226 53.321 53.050 0.074 0.000 0.872 179 N CB -0.748 37.761 38.487 0.037 0.000 0.970 179 N HN 0.498 nan 8.380 nan 0.000 0.467 180 C N -0.526 118.813 119.300 0.064 0.000 3.587 180 C HA 0.298 4.769 4.460 0.018 0.000 0.192 180 C C 2.578 177.593 174.990 0.043 0.000 2.277 180 C CA 0.335 59.386 59.018 0.055 0.000 1.183 180 C CB -0.397 27.387 27.740 0.073 0.000 1.517 180 C HN 0.521 nan 8.230 nan 0.000 0.705 181 C N 1.383 120.711 119.300 0.047 0.000 2.457 181 C HA 0.024 4.495 4.460 0.018 0.000 0.278 181 C C 2.595 177.589 174.990 0.008 0.000 1.309 181 C CA 1.239 60.275 59.018 0.029 0.000 1.735 181 C CB -1.237 26.527 27.740 0.040 0.000 1.992 181 C HN 0.640 nan 8.230 nan 0.000 0.493 182 V N 0.778 120.700 119.914 0.014 0.000 2.307 182 V HA -0.199 3.933 4.120 0.018 0.000 0.245 182 V C 2.458 178.522 176.094 -0.051 0.000 1.045 182 V CA 1.817 64.111 62.300 -0.009 0.000 1.024 182 V CB -0.785 31.066 31.823 0.046 0.000 0.651 182 V HN 0.554 nan 8.190 nan 0.000 0.449 183 E N 0.335 120.547 120.200 0.021 0.000 2.058 183 E HA -0.209 4.152 4.350 0.018 0.000 0.194 183 E C 2.470 178.996 176.600 -0.124 0.000 0.997 183 E CA 1.777 58.157 56.400 -0.033 0.000 0.801 183 E CB -0.177 29.554 29.700 0.052 0.000 0.746 183 E HN 0.534 nan 8.360 nan 0.000 0.450 184 S N -0.061 115.601 115.700 -0.063 0.000 2.382 184 S HA -0.116 4.365 4.470 0.018 0.000 0.228 184 S C 2.056 176.646 174.600 -0.016 0.000 1.027 184 S CA 1.428 59.594 58.200 -0.056 0.000 0.991 184 S CB -0.200 62.995 63.200 -0.009 0.000 0.823 184 S HN 0.297 nan 8.310 nan 0.000 0.469 185 T N 2.220 116.784 114.554 0.017 0.000 2.812 185 T HA 0.003 4.364 4.350 0.018 0.000 0.264 185 T C 1.781 176.558 174.700 0.129 0.000 1.042 185 T CA 1.134 63.313 62.100 0.132 0.000 1.140 185 T CB -0.289 68.600 68.868 0.036 0.000 0.870 185 T HN 0.344 nan 8.240 nan 0.000 0.445 186 M N 1.057 120.630 119.600 -0.045 0.000 2.073 186 M HA -0.203 4.289 4.480 0.018 0.000 0.258 186 M C 2.382 178.629 176.300 -0.088 0.000 1.070 186 M CA 1.812 57.049 55.300 -0.106 0.000 1.103 186 M CB -0.111 32.304 32.600 -0.308 0.000 1.321 186 M HN 0.068 nan 8.290 nan 0.000 0.405 187 R N -0.954 119.387 120.500 -0.265 0.000 2.081 187 R HA -0.099 4.253 4.340 0.018 0.000 0.235 187 R C 2.036 178.284 176.300 -0.087 0.000 1.131 187 R CA 2.016 57.874 56.100 -0.405 0.000 0.960 187 R CB -0.639 29.274 30.300 -0.645 0.000 0.856 187 R HN 0.455 nan 8.270 nan 0.000 0.436 188 T N -0.279 114.221 114.554 -0.090 0.000 2.904 188 T HA -0.042 4.319 4.350 0.018 0.000 0.267 188 T C 1.873 176.366 174.700 -0.345 0.000 1.059 188 T CA 1.178 63.174 62.100 -0.173 0.000 1.137 188 T CB -0.337 68.441 68.868 -0.150 0.000 0.879 188 T HN 0.510 nan 8.240 nan 0.000 0.467 189 G N 0.386 109.041 108.800 -0.240 0.000 2.491 189 G HA2 -0.297 3.674 3.960 0.018 0.000 0.218 189 G HA3 -0.297 3.674 3.960 0.018 0.000 0.218 189 G C 1.342 176.335 174.900 0.154 0.000 1.180 189 G CA 0.934 46.002 45.100 -0.054 0.000 0.774 189 G HN 0.500 nan 8.290 nan 0.000 0.562 190 Y N 1.707 122.041 120.300 0.057 0.000 2.128 190 Y HA -0.137 4.423 4.550 0.018 0.000 0.284 190 Y C 2.918 178.843 175.900 0.042 0.000 1.154 190 Y CA 2.143 60.304 58.100 0.102 0.000 1.149 190 Y CB -0.029 38.579 38.460 0.246 0.000 0.976 190 Y HN 0.212 nan 8.280 nan 0.000 0.505 191 E N 0.177 120.437 120.200 0.099 0.000 2.209 191 E HA -0.207 4.154 4.350 0.018 0.000 0.196 191 E C 1.860 178.377 176.600 -0.138 0.000 0.993 191 E CA 1.279 57.660 56.400 -0.030 0.000 0.819 191 E CB -0.292 29.413 29.700 0.008 0.000 0.745 191 E HN 0.542 nan 8.360 nan 0.000 0.477 192 R N -0.764 119.641 120.500 -0.159 0.000 2.388 192 R HA 0.126 4.477 4.340 0.018 0.000 0.247 192 R C 1.076 177.145 176.300 -0.386 0.000 0.931 192 R CA 0.483 56.449 56.100 -0.224 0.000 1.082 192 R CB 0.576 30.765 30.300 -0.185 0.000 1.135 192 R HN 0.267 nan 8.270 nan 0.000 0.525 193 G N 0.334 108.940 108.800 -0.324 0.000 2.232 193 G HA2 -0.271 3.700 3.960 0.018 0.000 0.226 193 G HA3 -0.271 3.700 3.960 0.018 0.000 0.226 193 G C 0.128 174.854 174.900 -0.290 0.000 0.996 193 G CA -0.544 44.341 45.100 -0.358 0.000 0.626 193 G HN 0.174 nan 8.290 nan 0.000 0.509 194 F N 1.538 121.440 119.950 -0.081 0.000 2.553 194 F HA 0.447 4.986 4.527 0.020 0.000 0.356 194 F C 1.362 177.162 175.800 0.001 0.000 1.142 194 F CA 0.079 58.069 58.000 -0.018 0.000 1.322 194 F CB 0.517 39.537 39.000 0.034 0.000 1.126 194 F HN 0.095 nan 8.300 nan 0.000 0.599 195 R N 2.287 122.916 120.500 0.215 0.000 2.248 195 R HA 0.385 4.736 4.340 0.018 0.000 0.337 195 R C -1.557 174.844 176.300 0.167 0.000 1.085 195 R CA -0.257 55.935 56.100 0.153 0.000 0.934 195 R CB 0.089 30.448 30.300 0.099 0.000 1.034 195 R HN 0.507 nan 8.270 nan 0.000 0.465 196 V N 7.423 127.440 119.914 0.171 0.000 2.383 196 V HA 0.298 4.429 4.120 0.018 0.000 0.275 196 V C 0.376 176.507 176.094 0.063 0.000 1.036 196 V CA -0.419 61.950 62.300 0.115 0.000 0.889 196 V CB 1.257 33.159 31.823 0.132 0.000 0.985 196 V HN 0.675 nan 8.190 nan 0.000 0.459 197 I N 4.648 125.235 120.570 0.028 0.000 2.441 197 I HA 0.543 4.724 4.170 0.018 0.000 0.295 197 I C 0.190 176.295 176.117 -0.020 0.000 0.994 197 I CA -0.291 61.018 61.300 0.014 0.000 1.144 197 I CB 2.318 40.331 38.000 0.022 0.000 1.314 197 I HN 0.680 nan 8.210 nan 0.000 0.445 198 T N 4.041 118.583 114.554 -0.020 0.000 2.824 198 T HA 0.580 4.941 4.350 0.018 0.000 0.282 198 T C -0.523 174.225 174.700 0.080 0.000 0.993 198 T CA -0.769 61.311 62.100 -0.033 0.000 0.967 198 T CB 1.246 69.977 68.868 -0.227 0.000 0.960 198 T HN 0.316 nan 8.240 nan 0.000 0.441 199 L N 4.270 125.543 121.223 0.083 0.000 2.334 199 L HA 0.246 4.597 4.340 0.018 0.000 0.286 199 L C 2.037 178.982 176.870 0.126 0.000 1.108 199 L CA -0.643 54.250 54.840 0.088 0.000 0.875 199 L CB 0.388 42.483 42.059 0.060 0.000 1.246 199 L HN 1.042 nan 8.230 nan 0.000 0.439 200 T N -2.811 111.816 114.554 0.121 0.000 2.977 200 T HA -0.141 4.220 4.350 0.018 0.000 0.271 200 T C 0.950 175.693 174.700 0.071 0.000 1.105 200 T CA 1.120 63.268 62.100 0.080 0.000 1.116 200 T CB -0.193 68.689 68.868 0.024 0.000 0.878 200 T HN 0.656 nan 8.240 nan 0.000 0.509 201 D N -0.755 119.687 120.400 0.070 0.000 2.462 201 D HA 0.146 4.797 4.640 0.018 0.000 0.221 201 D C 0.267 176.595 176.300 0.047 0.000 1.173 201 D CA -0.637 53.400 54.000 0.062 0.000 0.831 201 D CB -0.895 39.931 40.800 0.044 0.000 1.001 201 D HN 0.452 nan 8.370 nan 0.000 0.499 202 C N 1.200 120.531 119.300 0.053 0.000 2.660 202 C HA 0.515 4.987 4.460 0.018 0.000 0.265 202 C C 0.046 175.023 174.990 -0.022 0.000 1.573 202 C CA -0.680 58.365 59.018 0.044 0.000 1.751 202 C CB -0.833 26.955 27.740 0.080 0.000 3.033 202 C HN 0.316 nan 8.230 nan 0.000 0.511 203 V N -1.551 118.332 119.914 -0.052 0.000 2.971 203 V HA 1.026 5.157 4.120 0.018 0.000 0.309 203 V C -0.477 175.516 176.094 -0.168 0.000 1.130 203 V CA -0.639 61.570 62.300 -0.153 0.000 0.964 203 V CB 1.472 33.313 31.823 0.031 0.000 1.029 203 V HN 0.284 nan 8.190 nan 0.000 0.427 204 A N 2.191 124.775 122.820 -0.394 0.000 2.469 204 A HA 1.114 5.445 4.320 0.018 0.000 0.299 204 A C -0.174 177.337 177.584 -0.121 0.000 1.098 204 A CA -0.242 51.617 52.037 -0.297 0.000 0.737 204 A CB 1.889 20.708 19.000 -0.303 0.000 1.312 204 A HN 2.531 nan 8.150 nan 0.000 0.414 205 A N -0.597 122.183 122.820 -0.068 0.000 2.524 205 A HA 0.729 5.060 4.320 0.018 0.000 0.286 205 A C 0.892 178.484 177.584 0.015 0.000 1.203 205 A CA 0.362 52.408 52.037 0.015 0.000 0.736 205 A CB 0.101 19.151 19.000 0.084 0.000 1.322 205 A HN 1.655 nan 8.150 nan 0.000 0.424 206 T N -1.504 113.078 114.554 0.046 0.000 2.995 206 T HA 0.212 4.573 4.350 0.018 0.000 0.269 206 T C 0.807 175.520 174.700 0.022 0.000 1.091 206 T CA 1.294 63.424 62.100 0.050 0.000 1.128 206 T CB -0.625 68.287 68.868 0.073 0.000 0.891 206 T HN 1.696 nan 8.240 nan 0.000 0.492 207 S N -0.848 114.863 115.700 0.018 0.000 2.618 207 S HA 0.545 5.026 4.470 0.018 0.000 0.277 207 S C 0.392 174.997 174.600 0.008 0.000 1.138 207 S CA -0.896 57.309 58.200 0.007 0.000 0.844 207 S CB 2.269 65.479 63.200 0.017 0.000 1.127 207 S HN 0.000 nan 8.310 nan 0.000 0.474 208 Q N 0.602 120.400 119.800 -0.004 0.000 2.096 208 Q HA 0.094 4.445 4.340 0.018 0.000 0.197 208 Q C 2.335 178.365 176.000 0.050 0.000 0.964 208 Q CA 2.306 58.114 55.803 0.009 0.000 0.838 208 Q CB -0.833 27.898 28.738 -0.012 0.000 0.906 208 Q HN 0.940 nan 8.270 nan 0.000 0.444 209 E N 0.475 120.690 120.200 0.025 0.000 2.012 209 E HA -0.260 4.101 4.350 0.018 0.000 0.197 209 E C 1.972 178.581 176.600 0.015 0.000 1.007 209 E CA 2.246 58.656 56.400 0.016 0.000 0.816 209 E CB -1.708 27.997 29.700 0.009 0.000 0.762 209 E HN 0.697 nan 8.360 nan 0.000 0.451 210 E N 0.238 120.452 120.200 0.023 0.000 2.086 210 E HA -0.335 4.026 4.350 0.018 0.000 0.205 210 E C 2.025 178.629 176.600 0.006 0.000 1.027 210 E CA 2.260 58.671 56.400 0.018 0.000 0.830 210 E CB -1.295 28.424 29.700 0.032 0.000 0.751 210 E HN 0.907 nan 8.360 nan 0.000 0.456 211 H N 1.203 120.226 119.070 -0.077 0.000 2.265 211 H HA -0.136 4.431 4.556 0.019 0.000 0.295 211 H C 2.230 177.457 175.328 -0.168 0.000 1.084 211 H CA 2.463 58.435 56.048 -0.126 0.000 1.261 211 H CB -0.088 29.612 29.762 -0.104 0.000 1.360 211 H HN 0.389 nan 8.280 nan 0.000 0.487 212 N N 0.193 118.860 118.700 -0.055 0.000 2.084 212 N HA -0.142 4.609 4.740 0.018 0.000 0.190 212 N C 1.559 176.964 175.510 -0.173 0.000 1.030 212 N CA 1.219 54.194 53.050 -0.125 0.000 0.849 212 N CB -0.400 38.074 38.487 -0.022 0.000 1.012 212 N HN 0.458 nan 8.380 nan 0.000 0.423 213 N N 0.602 119.232 118.700 -0.116 0.000 2.331 213 N HA 0.006 4.757 4.740 0.018 0.000 0.180 213 N C 1.456 176.891 175.510 -0.125 0.000 1.019 213 N CA 0.711 53.705 53.050 -0.094 0.000 0.881 213 N CB -0.018 38.441 38.487 -0.046 0.000 0.972 213 N HN 0.227 nan 8.380 nan 0.000 0.435 214 A N 1.270 123.974 122.820 -0.193 0.000 1.855 214 A HA 0.039 4.370 4.320 0.018 0.000 0.213 214 A C 2.276 179.579 177.584 -0.468 0.000 1.195 214 A CA 0.554 52.453 52.037 -0.230 0.000 0.610 214 A CB -0.531 18.337 19.000 -0.220 0.000 0.837 214 A HN 0.128 nan 8.150 nan 0.000 0.444 215 I N -0.278 119.823 120.570 -0.782 0.000 2.208 215 I HA -0.242 3.939 4.170 0.018 0.000 0.245 215 I C 2.733 178.630 176.117 -0.367 0.000 1.097 215 I CA 1.479 62.230 61.300 -0.915 0.000 1.363 215 I CB -0.299 37.221 38.000 -0.799 0.000 1.051 215 I HN 0.261 nan 8.210 nan 0.000 0.413 216 S N -0.630 114.924 115.700 -0.243 0.000 2.338 216 S HA -0.204 4.277 4.470 0.018 0.000 0.218 216 S C 2.161 176.726 174.600 -0.059 0.000 1.032 216 S CA 2.067 60.197 58.200 -0.117 0.000 0.999 216 S CB -0.543 62.603 63.200 -0.090 0.000 0.905 216 S HN 0.630 nan 8.310 nan 0.000 0.439 217 Y N 0.212 120.484 120.300 -0.047 0.000 2.503 217 Y HA 0.173 4.734 4.550 0.018 0.000 0.277 217 Y C 2.005 177.933 175.900 0.045 0.000 1.102 217 Y CA 0.743 58.840 58.100 -0.005 0.000 1.261 217 Y CB -0.455 38.001 38.460 -0.006 0.000 1.096 217 Y HN 0.223 nan 8.280 nan 0.000 0.546 218 D N -1.428 119.025 120.400 0.089 0.000 2.338 218 D HA 0.038 4.689 4.640 0.018 0.000 0.224 218 D C 1.856 178.383 176.300 0.379 0.000 0.967 218 D CA 0.470 54.608 54.000 0.231 0.000 0.896 218 D CB -0.546 40.398 40.800 0.241 0.000 1.028 218 D HN 0.544 nan 8.370 nan 0.000 0.493 219 F N 1.037 121.013 119.950 0.043 0.000 2.161 219 F HA -0.099 4.438 4.527 0.018 0.000 0.300 219 F C -0.564 175.250 175.800 0.024 0.000 1.089 219 F CA 0.582 58.608 58.000 0.044 0.000 1.282 219 F CB -0.858 38.136 39.000 -0.010 0.000 1.010 219 F HN 0.090 nan 8.300 nan 0.000 0.485 220 P HA -0.141 nan 4.420 nan 0.000 0.223 220 P C 1.407 178.649 177.300 -0.096 0.000 1.151 220 P CA 1.378 64.498 63.100 0.033 0.000 0.787 220 P CB -0.154 31.554 31.700 0.013 0.000 0.788 221 M N -2.761 116.743 119.600 -0.160 0.000 2.374 221 M HA -0.024 4.467 4.480 0.018 0.000 0.264 221 M C 0.578 176.258 176.300 -1.033 0.000 1.067 221 M CA 1.677 56.646 55.300 -0.550 0.000 1.103 221 M CB -0.310 31.892 32.600 -0.664 0.000 1.402 221 M HN -0.065 nan 8.290 nan 0.000 0.444 222 F N -1.333 118.380 119.950 -0.394 0.000 2.856 222 F HA 0.209 4.747 4.527 0.019 0.000 0.338 222 F C 0.794 176.438 175.800 -0.261 0.000 1.100 222 F CA -0.532 57.102 58.000 -0.610 0.000 1.150 222 F CB 0.479 39.251 39.000 -0.380 0.000 1.101 222 F HN -0.044 nan 8.300 nan 0.000 0.548 223 S N -1.010 114.682 115.700 -0.014 0.000 2.688 223 S HA 0.697 5.178 4.470 0.018 0.000 0.275 223 S C -1.199 173.425 174.600 0.040 0.000 1.175 223 S CA -0.816 57.403 58.200 0.031 0.000 0.818 223 S CB 1.865 65.026 63.200 -0.066 0.000 1.157 223 S HN -0.222 nan 8.310 nan 0.000 0.482 224 V N 2.208 122.152 119.914 0.049 0.000 2.288 224 V HA 0.434 4.565 4.120 0.018 0.000 0.266 224 V C -2.623 173.504 176.094 0.055 0.000 1.048 224 V CA -1.749 60.581 62.300 0.049 0.000 0.842 224 V CB 0.235 32.087 31.823 0.048 0.000 1.064 224 V HN 0.704 nan 8.190 nan 0.000 0.472 225 P HA 0.326 nan 4.420 nan 0.000 0.271 225 P C -0.416 176.929 177.300 0.076 0.000 1.233 225 P CA 0.297 63.466 63.100 0.115 0.000 0.764 225 P CB 0.539 32.333 31.700 0.155 0.000 0.825 226 M N 1.339 120.981 119.600 0.070 0.000 2.727 226 M HA 0.450 4.941 4.480 0.018 0.000 0.300 226 M C 0.555 176.885 176.300 0.050 0.000 1.246 226 M CA -0.708 54.621 55.300 0.049 0.000 0.835 226 M CB 2.492 35.114 32.600 0.037 0.000 1.755 226 M HN 0.216 nan 8.290 nan 0.000 0.473 227 T N -2.268 112.308 114.554 0.037 0.000 2.927 227 T HA 0.311 4.673 4.350 0.018 0.000 0.281 227 T C 1.081 175.798 174.700 0.028 0.000 0.998 227 T CA -0.213 61.908 62.100 0.034 0.000 1.019 227 T CB 1.228 70.112 68.868 0.026 0.000 1.061 227 T HN 0.794 nan 8.240 nan 0.000 0.518 228 S N 0.989 116.705 115.700 0.027 0.000 2.383 228 S HA -0.114 4.367 4.470 0.018 0.000 0.229 228 S C 2.364 176.972 174.600 0.015 0.000 1.030 228 S CA 0.811 59.023 58.200 0.020 0.000 1.002 228 S CB -1.225 61.987 63.200 0.020 0.000 0.829 228 S HN 1.058 nan 8.310 nan 0.000 0.467 229 A N 2.227 125.056 122.820 0.015 0.000 1.930 229 A HA -0.079 4.252 4.320 0.018 0.000 0.217 229 A C 1.959 179.550 177.584 0.012 0.000 1.175 229 A CA 1.588 53.633 52.037 0.012 0.000 0.627 229 A CB -0.829 18.179 19.000 0.012 0.000 0.815 229 A HN 0.478 nan 8.150 nan 0.000 0.443 230 D N -0.324 120.085 120.400 0.015 0.000 2.097 230 D HA -0.102 4.550 4.640 0.018 0.000 0.195 230 D C 2.053 178.361 176.300 0.013 0.000 0.989 230 D CA 1.417 55.426 54.000 0.015 0.000 0.827 230 D CB -0.405 40.406 40.800 0.018 0.000 0.966 230 D HN 0.196 nan 8.370 nan 0.000 0.456 231 V N 0.971 120.893 119.914 0.014 0.000 2.358 231 V HA -0.168 3.963 4.120 0.018 0.000 0.246 231 V C 2.519 178.617 176.094 0.006 0.000 1.047 231 V CA 0.881 63.187 62.300 0.010 0.000 1.035 231 V CB -0.256 31.573 31.823 0.009 0.000 0.658 231 V HN 0.187 nan 8.190 nan 0.000 0.452 232 I N 0.355 120.928 120.570 0.005 0.000 2.194 232 I HA -0.309 3.872 4.170 0.018 0.000 0.246 232 I C 2.634 178.753 176.117 0.004 0.000 1.093 232 I CA 1.668 62.970 61.300 0.002 0.000 1.355 232 I CB -0.492 37.509 38.000 0.003 0.000 1.046 232 I HN 0.325 nan 8.210 nan 0.000 0.413 233 A N 0.525 123.348 122.820 0.006 0.000 1.902 233 A HA -0.170 4.161 4.320 0.018 0.000 0.217 233 A C 2.487 180.074 177.584 0.005 0.000 1.181 233 A CA 1.772 53.812 52.037 0.006 0.000 0.623 233 A CB -0.816 18.188 19.000 0.007 0.000 0.818 233 A HN 0.454 nan 8.150 nan 0.000 0.443 234 A N -0.922 121.901 122.820 0.006 0.000 2.070 234 A HA 0.255 4.586 4.320 0.018 0.000 0.220 234 A C 1.140 178.727 177.584 0.005 0.000 1.159 234 A CA 0.761 52.802 52.037 0.007 0.000 0.656 234 A CB -0.480 18.525 19.000 0.009 0.000 0.800 234 A HN 0.467 nan 8.150 nan 0.000 0.453 235 L N 0.000 121.225 121.223 0.003 0.000 2.949 235 L HA 0.000 4.351 4.340 0.018 0.000 0.249 235 L CA 0.000 54.840 54.840 0.001 0.000 0.813 235 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502