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 2e32_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDXXXXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.313 177.300 0.022 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 S N 2.040 117.756 115.700 0.027 0.000 2.561 3 S HA 0.534 5.019 4.470 0.025 0.000 0.292 3 S C -1.624 173.001 174.600 0.041 0.000 1.107 3 S CA -0.480 57.741 58.200 0.036 0.000 0.969 3 S CB 0.507 63.727 63.200 0.033 0.000 1.150 3 S HN 0.379 nan 8.310 nan 0.000 0.451 4 I N 4.314 124.915 120.570 0.051 0.000 2.412 4 I HA 0.540 4.725 4.170 0.025 0.000 0.296 4 I C -0.333 175.828 176.117 0.074 0.000 0.987 4 I CA -0.591 60.742 61.300 0.056 0.000 1.180 4 I CB 1.327 39.358 38.000 0.053 0.000 1.340 4 I HN 0.594 nan 8.210 nan 0.000 0.455 5 K N 6.492 126.935 120.400 0.071 0.000 2.201 5 K HA 0.532 4.867 4.320 0.025 0.000 0.278 5 K C -1.516 175.145 176.600 0.102 0.000 1.027 5 K CA -0.644 55.696 56.287 0.089 0.000 0.909 5 K CB 0.955 33.493 32.500 0.064 0.000 1.062 5 K HN 0.360 nan 8.250 nan 0.000 0.465 6 L N 2.900 124.214 121.223 0.151 0.000 2.409 6 L HA 0.286 4.641 4.340 0.025 0.000 0.272 6 L C -0.498 176.503 176.870 0.220 0.000 0.980 6 L CA -0.245 54.687 54.840 0.153 0.000 0.826 6 L CB 1.870 44.011 42.059 0.135 0.000 1.268 6 L HN 0.543 nan 8.230 nan 0.000 0.407 7 Q N 1.634 121.527 119.800 0.156 0.000 2.307 7 Q HA 0.607 4.962 4.340 0.025 0.000 0.262 7 Q C -0.016 176.071 176.000 0.144 0.000 0.961 7 Q CA -0.368 55.530 55.803 0.158 0.000 0.882 7 Q CB 1.683 30.474 28.738 0.088 0.000 1.264 7 Q HN 0.765 nan 8.270 nan 0.000 0.446 8 S N 2.055 117.876 115.700 0.201 0.000 2.640 8 S HA 0.109 4.594 4.470 0.025 0.000 0.262 8 S C 1.197 175.840 174.600 0.073 0.000 1.232 8 S CA 0.266 58.551 58.200 0.141 0.000 0.988 8 S CB 1.011 64.347 63.200 0.226 0.000 1.034 8 S HN 0.831 nan 8.310 nan 0.000 0.569 9 S N 0.612 116.337 115.700 0.043 0.000 2.338 9 S HA -0.126 4.359 4.470 0.025 0.000 0.218 9 S C 0.697 175.313 174.600 0.028 0.000 1.032 9 S CA 1.030 59.241 58.200 0.019 0.000 0.999 9 S CB -1.289 61.910 63.200 -0.001 0.000 0.905 9 S HN 0.911 nan 8.310 nan 0.000 0.439 10 D N 1.510 121.932 120.400 0.037 0.000 2.416 10 D HA 0.230 4.885 4.640 0.025 0.000 0.240 10 D C 1.428 177.751 176.300 0.038 0.000 1.250 10 D CA 0.507 54.527 54.000 0.033 0.000 0.967 10 D CB 0.059 40.880 40.800 0.034 0.000 1.059 10 D HN 0.508 nan 8.370 nan 0.000 0.512 11 G N 3.423 112.240 108.800 0.028 0.000 3.025 11 G HA2 -0.438 3.537 3.960 0.025 0.000 0.235 11 G HA3 -0.438 3.537 3.960 0.025 0.000 0.235 11 G C 0.491 175.403 174.900 0.020 0.000 1.142 11 G CA 1.231 46.344 45.100 0.021 0.000 0.964 11 G HN 0.699 nan 8.290 nan 0.000 0.671 12 E N 0.942 121.158 120.200 0.028 0.000 2.413 12 E HA 0.341 4.706 4.350 0.025 0.000 0.263 12 E C 0.648 177.230 176.600 -0.031 0.000 1.015 12 E CA -0.197 56.176 56.400 -0.045 0.000 0.916 12 E CB 0.109 29.750 29.700 -0.098 0.000 0.947 12 E HN 0.569 nan 8.360 nan 0.000 0.440 13 I N 0.980 121.449 120.570 -0.168 0.000 2.412 13 I HA 0.465 4.650 4.170 0.025 0.000 0.296 13 I C -0.884 175.058 176.117 -0.292 0.000 0.987 13 I CA -0.797 60.453 61.300 -0.084 0.000 1.180 13 I CB 1.063 39.039 38.000 -0.041 0.000 1.340 13 I HN 0.262 nan 8.210 nan 0.000 0.455 14 F N 2.721 122.688 119.950 0.028 0.000 2.518 14 F HA 0.448 4.990 4.527 0.026 0.000 0.323 14 F C 0.110 175.930 175.800 0.034 0.000 1.129 14 F CA -0.499 57.521 58.000 0.034 0.000 0.920 14 F CB 2.048 41.074 39.000 0.042 0.000 1.160 14 F HN 0.517 nan 8.300 nan 0.000 0.440 15 E N 3.127 123.446 120.200 0.197 0.000 2.146 15 E HA 0.509 4.873 4.350 0.025 0.000 0.282 15 E C -1.133 175.553 176.600 0.144 0.000 0.989 15 E CA -0.646 55.837 56.400 0.138 0.000 0.799 15 E CB 1.703 31.449 29.700 0.077 0.000 1.088 15 E HN 0.461 nan 8.360 nan 0.000 0.397 16 V N 0.857 120.843 119.914 0.120 0.000 2.604 16 V HA 0.356 4.491 4.120 0.025 0.000 0.305 16 V C -0.124 176.009 176.094 0.065 0.000 1.043 16 V CA -1.247 61.108 62.300 0.092 0.000 0.888 16 V CB 1.788 33.662 31.823 0.085 0.000 0.995 16 V HN 0.539 nan 8.190 nan 0.000 0.429 17 D N 2.727 123.158 120.400 0.051 0.000 2.525 17 D HA 0.032 4.687 4.640 0.025 0.000 0.235 17 D C 1.073 177.395 176.300 0.036 0.000 1.137 17 D CA 0.508 54.530 54.000 0.036 0.000 0.868 17 D CB 1.707 42.523 40.800 0.026 0.000 1.180 17 D HN 0.403 nan 8.370 nan 0.000 0.465 18 V N 3.137 123.069 119.914 0.030 0.000 2.515 18 V HA -0.178 3.957 4.120 0.025 0.000 0.250 18 V C 2.244 178.352 176.094 0.024 0.000 1.058 18 V CA 1.691 64.009 62.300 0.029 0.000 1.064 18 V CB -0.834 31.004 31.823 0.024 0.000 0.675 18 V HN 0.610 nan 8.190 nan 0.000 0.461 19 E N 1.160 121.370 120.200 0.016 0.000 2.086 19 E HA -0.245 4.120 4.350 0.025 0.000 0.205 19 E C 1.958 178.565 176.600 0.010 0.000 1.027 19 E CA 2.369 58.773 56.400 0.007 0.000 0.830 19 E CB -0.355 29.344 29.700 -0.002 0.000 0.751 19 E HN 0.634 nan 8.360 nan 0.000 0.456 20 I N -2.097 118.483 120.570 0.017 0.000 3.035 20 I HA 0.272 4.457 4.170 0.025 0.000 0.271 20 I C 1.243 177.390 176.117 0.051 0.000 1.190 20 I CA 0.769 62.083 61.300 0.023 0.000 1.472 20 I CB -1.326 36.681 38.000 0.011 0.000 1.116 20 I HN 0.053 nan 8.210 nan 0.000 0.443 21 A N 1.639 124.490 122.820 0.052 0.000 2.262 21 A HA 0.142 4.477 4.320 0.025 0.000 0.275 21 A C 1.379 178.994 177.584 0.052 0.000 1.402 21 A CA 1.029 53.101 52.037 0.059 0.000 0.817 21 A CB -0.189 18.844 19.000 0.055 0.000 1.271 21 A HN 0.460 nan 8.150 nan 0.000 0.520 22 K N -3.198 117.230 120.400 0.048 0.000 3.606 22 K HA -0.285 4.050 4.320 0.025 0.000 0.279 22 K C 1.380 178.007 176.600 0.045 0.000 1.137 22 K CA 1.719 58.029 56.287 0.038 0.000 1.058 22 K CB -1.132 31.386 32.500 0.029 0.000 1.343 22 K HN 0.705 nan 8.250 nan 0.000 0.462 23 Q N 1.002 120.841 119.800 0.064 0.000 2.212 23 Q HA 0.119 4.474 4.340 0.025 0.000 0.199 23 Q C 0.156 176.213 176.000 0.095 0.000 0.950 23 Q CA 1.079 56.937 55.803 0.091 0.000 0.863 23 Q CB 0.400 29.215 28.738 0.129 0.000 0.944 23 Q HN 0.321 nan 8.270 nan 0.000 0.465 24 S N -0.381 115.368 115.700 0.082 0.000 2.443 24 S HA 0.069 4.554 4.470 0.025 0.000 0.284 24 S C 1.161 175.784 174.600 0.038 0.000 1.206 24 S CA -0.479 57.757 58.200 0.059 0.000 1.074 24 S CB 0.818 64.055 63.200 0.062 0.000 0.963 24 S HN 0.227 nan 8.310 nan 0.000 0.501 25 V N 5.197 125.124 119.914 0.023 0.000 2.287 25 V HA -0.199 3.936 4.120 0.025 0.000 0.248 25 V C 2.905 178.997 176.094 -0.004 0.000 1.053 25 V CA 2.626 64.930 62.300 0.008 0.000 1.027 25 V CB -1.332 30.489 31.823 -0.002 0.000 0.646 25 V HN 1.081 nan 8.190 nan 0.000 0.447 26 T N -0.495 114.048 114.554 -0.019 0.000 2.881 26 T HA -0.186 4.179 4.350 0.025 0.000 0.270 26 T C 1.735 176.428 174.700 -0.011 0.000 1.068 26 T CA 1.772 63.845 62.100 -0.046 0.000 1.131 26 T CB -0.563 68.236 68.868 -0.116 0.000 0.871 26 T HN 0.581 nan 8.240 nan 0.000 0.479 27 I N -0.284 120.297 120.570 0.019 0.000 2.480 27 I HA 0.258 4.443 4.170 0.025 0.000 0.251 27 I C 2.251 178.384 176.117 0.026 0.000 1.124 27 I CA 0.889 62.210 61.300 0.035 0.000 1.444 27 I CB -0.507 37.526 38.000 0.054 0.000 1.098 27 I HN -0.009 nan 8.210 nan 0.000 0.428 28 K N 1.189 121.603 120.400 0.023 0.000 1.991 28 K HA -0.243 4.092 4.320 0.025 0.000 0.212 28 K C 2.287 178.894 176.600 0.012 0.000 1.049 28 K CA 2.752 59.050 56.287 0.019 0.000 0.932 28 K CB -0.690 31.822 32.500 0.019 0.000 0.717 28 K HN 0.633 nan 8.250 nan 0.000 0.441 29 T N -0.171 114.386 114.554 0.005 0.000 2.778 29 T HA -0.242 4.123 4.350 0.025 0.000 0.269 29 T C 1.956 176.658 174.700 0.003 0.000 1.050 29 T CA 1.828 63.928 62.100 -0.000 0.000 1.137 29 T CB -0.353 68.509 68.868 -0.010 0.000 0.860 29 T HN 0.443 nan 8.240 nan 0.000 0.468 30 M N -0.511 119.093 119.600 0.007 0.000 2.374 30 M HA 0.114 4.609 4.480 0.025 0.000 0.264 30 M C 1.766 178.075 176.300 0.015 0.000 1.067 30 M CA 1.147 56.454 55.300 0.012 0.000 1.103 30 M CB -0.247 32.365 32.600 0.020 0.000 1.402 30 M HN 0.273 nan 8.290 nan 0.000 0.444 31 L N 0.908 122.141 121.223 0.016 0.000 2.013 31 L HA -0.026 4.329 4.340 0.025 0.000 0.204 31 L C 1.593 178.472 176.870 0.014 0.000 1.081 31 L CA 1.283 56.133 54.840 0.018 0.000 0.751 31 L CB -0.675 41.395 42.059 0.019 0.000 0.901 31 L HN 0.424 nan 8.230 nan 0.000 0.440 32 E N 0.539 120.746 120.200 0.011 0.000 2.425 32 E HA 0.066 4.431 4.350 0.025 0.000 0.258 32 E C -0.613 175.992 176.600 0.007 0.000 1.151 32 E CA 0.025 56.430 56.400 0.008 0.000 0.958 32 E CB 0.199 29.902 29.700 0.006 0.000 0.968 32 E HN 0.342 nan 8.360 nan 0.000 0.451 44 P HA 0.328 nan 4.420 nan 0.000 0.281 44 P C -0.490 176.840 177.300 0.050 0.000 1.249 44 P CA -0.751 62.378 63.100 0.048 0.000 0.810 44 P CB 1.193 32.922 31.700 0.047 0.000 1.008 45 V N 3.506 123.456 119.914 0.060 0.000 2.407 45 V HA 0.430 4.565 4.120 0.025 0.000 0.278 45 V C -2.357 173.775 176.094 0.064 0.000 1.037 45 V CA -2.417 59.919 62.300 0.060 0.000 0.900 45 V CB 1.073 32.935 31.823 0.065 0.000 0.983 45 V HN 0.527 nan 8.190 nan 0.000 0.459 46 P HA 0.403 nan 4.420 nan 0.000 0.286 46 P C -1.218 176.105 177.300 0.037 0.000 1.261 46 P CA -0.450 62.678 63.100 0.047 0.000 0.821 46 P CB 1.284 33.006 31.700 0.037 0.000 1.013 47 L N 3.700 124.934 121.223 0.017 0.000 2.481 47 L HA 0.315 4.670 4.340 0.025 0.000 0.255 47 L C -2.245 174.590 176.870 -0.058 0.000 1.192 47 L CA -1.625 53.193 54.840 -0.038 0.000 0.924 47 L CB 2.109 44.142 42.059 -0.044 0.000 1.179 47 L HN 0.141 nan 8.230 nan 0.000 0.491 48 P HA 0.179 nan 4.420 nan 0.000 0.218 48 P C -0.196 177.059 177.300 -0.075 0.000 1.826 48 P CA 0.051 63.126 63.100 -0.043 0.000 0.946 48 P CB -0.312 31.376 31.700 -0.020 0.000 1.728 49 N N -1.680 116.946 118.700 -0.123 0.000 1.938 49 N HA 0.109 4.864 4.740 0.025 0.000 0.225 49 N C -0.659 174.767 175.510 -0.141 0.000 1.400 49 N CA -0.456 52.506 53.050 -0.147 0.000 0.772 49 N CB 0.595 38.943 38.487 -0.231 0.000 1.124 49 N HN -0.156 nan 8.380 nan 0.000 0.513 50 V N 0.496 120.341 119.914 -0.116 0.000 2.487 50 V HA 0.507 4.642 4.120 0.025 0.000 0.298 50 V C -0.362 175.715 176.094 -0.028 0.000 1.028 50 V CA -1.187 61.067 62.300 -0.076 0.000 0.860 50 V CB 1.169 32.938 31.823 -0.089 0.000 0.991 50 V HN 0.304 nan 8.190 nan 0.000 0.427 51 N N 3.373 122.068 118.700 -0.008 0.000 2.483 51 N HA 0.361 5.116 4.740 0.025 0.000 0.269 51 N C 0.863 176.399 175.510 0.044 0.000 1.209 51 N CA -0.042 53.024 53.050 0.027 0.000 0.969 51 N CB 2.278 40.781 38.487 0.027 0.000 1.173 51 N HN 0.844 nan 8.380 nan 0.000 0.475 52 A N 0.104 122.992 122.820 0.113 0.000 2.252 52 A HA 0.211 4.545 4.320 0.025 0.000 0.207 52 A C 1.814 179.497 177.584 0.164 0.000 1.194 52 A CA 0.687 52.847 52.037 0.205 0.000 0.809 52 A CB -0.677 18.588 19.000 0.441 0.000 0.814 52 A HN 0.833 nan 8.150 nan 0.000 0.482 53 A N 0.081 122.957 122.820 0.093 0.000 1.903 53 A HA 0.139 4.474 4.320 0.025 0.000 0.213 53 A C 1.884 179.494 177.584 0.043 0.000 1.185 53 A CA 1.023 53.106 52.037 0.077 0.000 0.628 53 A CB -0.288 18.744 19.000 0.053 0.000 0.830 53 A HN 0.359 nan 8.150 nan 0.000 0.446 54 I N -0.282 120.296 120.570 0.014 0.000 2.110 54 I HA -0.170 4.015 4.170 0.025 0.000 0.236 54 I C 2.411 178.504 176.117 -0.040 0.000 1.068 54 I CA 1.095 62.390 61.300 -0.009 0.000 1.333 54 I CB -1.451 36.536 38.000 -0.021 0.000 1.054 54 I HN 0.323 nan 8.210 nan 0.000 0.402 55 L N 1.469 122.630 121.223 -0.103 0.000 2.030 55 L HA -0.314 4.041 4.340 0.025 0.000 0.222 55 L C 2.579 179.262 176.870 -0.311 0.000 1.082 55 L CA 2.339 57.031 54.840 -0.247 0.000 0.785 55 L CB -1.066 40.753 42.059 -0.399 0.000 0.895 55 L HN 0.225 nan 8.230 nan 0.000 0.439 56 K N 0.040 120.266 120.400 -0.291 0.000 2.015 56 K HA -0.304 4.031 4.320 0.025 0.000 0.220 56 K C 2.230 178.859 176.600 0.049 0.000 1.055 56 K CA 2.485 58.711 56.287 -0.102 0.000 0.951 56 K CB -0.638 31.926 32.500 0.107 0.000 0.725 56 K HN 0.257 nan 8.250 nan 0.000 0.449 57 K N -0.182 120.293 120.400 0.125 0.000 2.044 57 K HA -0.097 4.238 4.320 0.025 0.000 0.210 57 K C 1.914 178.758 176.600 0.407 0.000 1.049 57 K CA 1.669 58.145 56.287 0.315 0.000 0.927 57 K CB -0.496 32.130 32.500 0.209 0.000 0.713 57 K HN 0.120 nan 8.250 nan 0.000 0.443 58 V N 1.927 121.969 119.914 0.214 0.000 2.252 58 V HA -0.288 3.847 4.120 0.025 0.000 0.249 58 V C 2.249 178.479 176.094 0.227 0.000 1.056 58 V CA 2.044 64.465 62.300 0.201 0.000 1.022 58 V CB -0.789 31.067 31.823 0.056 0.000 0.641 58 V HN 0.526 nan 8.190 nan 0.000 0.445 59 I N 0.368 120.999 120.570 0.102 0.000 2.614 59 I HA -0.204 3.981 4.170 0.025 0.000 0.258 59 I C 2.219 178.420 176.117 0.139 0.000 1.189 59 I CA 1.589 62.943 61.300 0.090 0.000 1.462 59 I CB -0.928 37.066 38.000 -0.010 0.000 1.092 59 I HN 0.478 nan 8.210 nan 0.000 0.442 60 Q N -0.070 119.832 119.800 0.169 0.000 1.993 60 Q HA -0.251 4.104 4.340 0.025 0.000 0.202 60 Q C 2.047 178.138 176.000 0.150 0.000 0.984 60 Q CA 2.330 58.219 55.803 0.143 0.000 0.837 60 Q CB -0.629 28.187 28.738 0.131 0.000 0.902 60 Q HN 0.642 nan 8.270 nan 0.000 0.423 61 W N 1.024 122.332 121.300 0.014 0.000 2.308 61 W HA -0.298 4.373 4.660 0.018 0.000 0.301 61 W C 2.132 178.729 176.519 0.130 0.000 1.220 61 W CA 1.373 58.768 57.345 0.082 0.000 1.240 61 W CB -0.269 29.336 29.460 0.241 0.000 1.142 61 W HN 0.182 nan 8.180 nan 0.000 0.521 62 C N -0.530 118.990 119.300 0.366 0.000 2.457 62 C HA -0.164 4.310 4.460 0.025 0.000 0.278 62 C C 2.624 177.635 174.990 0.036 0.000 1.309 62 C CA 1.853 61.011 59.018 0.233 0.000 1.735 62 C CB -1.421 26.451 27.740 0.219 0.000 1.992 62 C HN 0.448 nan 8.230 nan 0.000 0.493 63 T N -0.946 113.619 114.554 0.019 0.000 2.821 63 T HA -0.226 4.139 4.350 0.025 0.000 0.267 63 T C 1.542 176.140 174.700 -0.169 0.000 1.046 63 T CA 1.896 63.969 62.100 -0.044 0.000 1.139 63 T CB -0.551 68.317 68.868 -0.001 0.000 0.871 63 T HN 0.706 nan 8.240 nan 0.000 0.454 64 H N 0.980 119.821 119.070 -0.382 0.000 2.502 64 H HA 0.036 4.606 4.556 0.022 0.000 0.283 64 H C 1.163 175.979 175.328 -0.853 0.000 1.015 64 H CA 0.959 56.567 56.048 -0.733 0.000 1.298 64 H CB -0.089 28.898 29.762 -1.293 0.000 1.411 64 H HN 0.433 nan 8.280 nan 0.000 0.556 65 H N 0.508 119.168 119.070 -0.682 0.000 2.490 65 H HA 0.102 4.671 4.556 0.022 0.000 0.285 65 H C 0.573 175.683 175.328 -0.364 0.000 1.127 65 H CA -0.039 55.618 56.048 -0.651 0.000 0.993 65 H CB 0.436 29.663 29.762 -0.893 0.000 1.653 65 H HN 0.413 nan 8.280 nan 0.000 0.557 66 K N -0.152 120.111 120.400 -0.229 0.000 2.585 66 K HA -0.066 4.269 4.320 0.025 0.000 0.194 66 K C 0.047 176.582 176.600 -0.109 0.000 1.037 66 K CA 0.691 56.903 56.287 -0.125 0.000 0.964 66 K CB 0.285 32.717 32.500 -0.114 0.000 0.787 66 K HN 0.313 nan 8.250 nan 0.000 0.488 67 D N 0.510 120.826 120.400 -0.140 0.000 2.540 67 D HA 0.060 4.715 4.640 0.025 0.000 0.229 67 D C -0.452 175.815 176.300 -0.055 0.000 1.258 67 D CA 0.050 53.985 54.000 -0.108 0.000 1.158 67 D CB 0.011 40.717 40.800 -0.156 0.000 1.178 67 D HN 0.154 nan 8.370 nan 0.000 0.541 84 D N 0.597 121.028 120.400 0.052 0.000 5.834 84 D HA -0.231 4.424 4.640 0.025 0.000 0.205 84 D C 1.110 177.457 176.300 0.078 0.000 1.697 84 D CA 3.138 57.174 54.000 0.060 0.000 0.814 84 D CB -0.305 40.529 40.800 0.056 0.000 0.832 84 D HN 0.810 nan 8.370 nan 0.000 0.753 85 I N -4.841 115.787 120.570 0.097 0.000 8.043 85 I HA -0.156 4.029 4.170 0.025 0.000 0.126 85 I C -2.834 173.377 176.117 0.156 0.000 1.850 85 I CA -0.829 60.552 61.300 0.136 0.000 2.037 85 I CB -1.080 37.003 38.000 0.138 0.000 3.759 85 I HN -0.163 nan 8.210 nan 0.000 0.169 86 P HA 0.053 nan 4.420 nan 0.000 0.259 86 P C 1.428 178.868 177.300 0.234 0.000 1.163 86 P CA 0.122 63.345 63.100 0.205 0.000 0.760 86 P CB 0.838 32.688 31.700 0.250 0.000 0.762 87 V N 2.532 122.557 119.914 0.184 0.000 2.311 87 V HA -0.274 3.861 4.120 0.025 0.000 0.256 87 V C 1.879 178.092 176.094 0.198 0.000 1.077 87 V CA 2.135 64.532 62.300 0.161 0.000 1.067 87 V CB -1.537 30.366 31.823 0.133 0.000 0.659 87 V HN 0.700 nan 8.190 nan 0.000 0.451 88 W N 1.063 122.395 121.300 0.054 0.000 2.358 88 W HA -0.132 4.539 4.660 0.018 0.000 0.303 88 W C 2.229 178.794 176.519 0.075 0.000 1.208 88 W CA 1.836 59.182 57.345 0.000 0.000 1.274 88 W CB -0.101 29.312 29.460 -0.078 0.000 1.138 88 W HN 0.256 nan 8.180 nan 0.000 0.515 89 D N -0.361 120.380 120.400 0.568 0.000 2.091 89 D HA -0.221 4.434 4.640 0.025 0.000 0.199 89 D C 2.160 178.646 176.300 0.311 0.000 0.980 89 D CA 1.357 55.710 54.000 0.587 0.000 0.831 89 D CB -0.926 40.264 40.800 0.650 0.000 0.987 89 D HN 0.219 nan 8.370 nan 0.000 0.460 90 Q N 0.283 120.215 119.800 0.220 0.000 2.146 90 Q HA -0.297 4.058 4.340 0.025 0.000 0.217 90 Q C 2.091 178.123 176.000 0.053 0.000 1.023 90 Q CA 2.122 57.993 55.803 0.114 0.000 0.903 90 Q CB -0.310 28.481 28.738 0.089 0.000 0.990 90 Q HN 0.303 nan 8.270 nan 0.000 0.413 91 E N 0.144 120.349 120.200 0.007 0.000 2.028 91 E HA -0.153 4.212 4.350 0.025 0.000 0.191 91 E C 1.680 178.226 176.600 -0.090 0.000 0.988 91 E CA 0.890 57.238 56.400 -0.087 0.000 0.799 91 E CB -0.595 28.985 29.700 -0.200 0.000 0.755 91 E HN 0.255 nan 8.360 nan 0.000 0.447 92 F N 1.403 121.127 119.950 -0.377 0.000 2.063 92 F HA -0.199 4.341 4.527 0.021 0.000 0.298 92 F C 1.476 177.198 175.800 -0.131 0.000 1.105 92 F CA 1.659 59.456 58.000 -0.338 0.000 1.215 92 F CB -0.614 38.220 39.000 -0.276 0.000 0.972 92 F HN 0.103 nan 8.300 nan 0.000 0.483 93 L N 0.736 121.883 121.223 -0.127 0.000 2.713 93 L HA -0.002 4.353 4.340 0.025 0.000 0.245 93 L C 0.844 177.614 176.870 -0.167 0.000 1.169 93 L CA 0.236 54.929 54.840 -0.245 0.000 0.962 93 L CB -0.787 41.205 42.059 -0.111 0.000 1.161 93 L HN -0.083 nan 8.230 nan 0.000 0.427 94 K N 2.056 122.372 120.400 -0.140 0.000 2.758 94 K HA 0.233 4.568 4.320 0.025 0.000 0.250 94 K C -0.541 175.990 176.600 -0.115 0.000 1.268 94 K CA -0.044 56.181 56.287 -0.103 0.000 1.228 94 K CB -0.040 32.414 32.500 -0.077 0.000 1.715 94 K HN 0.134 nan 8.250 nan 0.000 0.334 95 V N -1.600 118.230 119.914 -0.139 0.000 3.126 95 V HA 0.447 4.582 4.120 0.025 0.000 0.314 95 V C -0.192 175.846 176.094 -0.094 0.000 1.138 95 V CA -1.353 60.870 62.300 -0.129 0.000 1.034 95 V CB 1.756 33.468 31.823 -0.185 0.000 1.075 95 V HN 0.404 nan 8.190 nan 0.000 0.442 96 D N 0.887 121.249 120.400 -0.063 0.000 2.425 96 D HA 0.023 4.678 4.640 0.025 0.000 0.247 96 D C 0.701 177.007 176.300 0.011 0.000 1.147 96 D CA 0.045 54.028 54.000 -0.028 0.000 0.879 96 D CB 1.857 42.649 40.800 -0.013 0.000 1.179 96 D HN 0.762 nan 8.370 nan 0.000 0.456 97 Q N 2.393 122.226 119.800 0.054 0.000 1.964 97 Q HA -0.323 4.032 4.340 0.025 0.000 0.239 97 Q C 2.120 178.387 176.000 0.445 0.000 1.066 97 Q CA 2.923 58.876 55.803 0.249 0.000 0.907 97 Q CB -0.927 27.973 28.738 0.270 0.000 1.030 97 Q HN 0.847 nan 8.270 nan 0.000 0.435 98 G N -0.692 108.303 108.800 0.325 0.000 2.913 98 G HA2 -0.487 3.488 3.960 0.025 0.000 0.269 98 G HA3 -0.487 3.488 3.960 0.025 0.000 0.269 98 G C 1.325 176.370 174.900 0.242 0.000 1.091 98 G CA 3.175 48.411 45.100 0.228 0.000 0.753 98 G HN 0.684 nan 8.290 nan 0.000 0.776 99 T N -0.285 114.326 114.554 0.094 0.000 2.778 99 T HA -0.036 4.329 4.350 0.025 0.000 0.269 99 T C 2.321 177.003 174.700 -0.031 0.000 1.050 99 T CA 1.416 63.526 62.100 0.017 0.000 1.137 99 T CB -0.282 68.559 68.868 -0.044 0.000 0.860 99 T HN 0.258 nan 8.240 nan 0.000 0.468 100 L N -0.100 121.075 121.223 -0.080 0.000 1.934 100 L HA -0.100 4.255 4.340 0.025 0.000 0.227 100 L C 2.612 179.344 176.870 -0.230 0.000 1.084 100 L CA 2.304 56.982 54.840 -0.270 0.000 0.790 100 L CB -0.684 41.051 42.059 -0.541 0.000 0.896 100 L HN 0.212 nan 8.230 nan 0.000 0.437 101 F N 0.098 120.027 119.950 -0.034 0.000 2.106 101 F HA -0.331 4.213 4.527 0.029 0.000 0.299 101 F C 2.602 178.380 175.800 -0.037 0.000 1.082 101 F CA 1.703 59.689 58.000 -0.024 0.000 1.244 101 F CB -0.778 38.220 39.000 -0.005 0.000 0.997 101 F HN 0.251 nan 8.300 nan 0.000 0.486 102 E N 0.164 120.461 120.200 0.161 0.000 2.204 102 E HA -0.169 4.196 4.350 0.025 0.000 0.195 102 E C 2.236 178.838 176.600 0.003 0.000 0.990 102 E CA 1.013 57.453 56.400 0.066 0.000 0.821 102 E CB -0.300 29.427 29.700 0.044 0.000 0.750 102 E HN 0.465 nan 8.360 nan 0.000 0.477 103 L N 0.604 121.803 121.223 -0.041 0.000 2.084 103 L HA -0.031 4.324 4.340 0.025 0.000 0.202 103 L C 2.489 179.310 176.870 -0.082 0.000 1.074 103 L CA 0.541 55.330 54.840 -0.084 0.000 0.757 103 L CB -0.290 41.680 42.059 -0.149 0.000 0.918 103 L HN 0.124 nan 8.230 nan 0.000 0.444 104 I N -0.915 119.599 120.570 -0.093 0.000 3.387 104 I HA -0.199 3.986 4.170 0.025 0.000 0.298 104 I C 1.502 177.611 176.117 -0.015 0.000 1.311 104 I CA 0.931 62.182 61.300 -0.081 0.000 1.318 104 I CB 0.133 38.062 38.000 -0.118 0.000 1.023 104 I HN 0.270 nan 8.210 nan 0.000 0.540 105 L N -0.096 121.132 121.223 0.008 0.000 2.515 105 L HA 0.288 4.643 4.340 0.025 0.000 0.202 105 L C 2.644 179.544 176.870 0.050 0.000 1.056 105 L CA 0.944 55.807 54.840 0.039 0.000 0.847 105 L CB -0.269 41.819 42.059 0.048 0.000 1.131 105 L HN 0.266 nan 8.230 nan 0.000 0.484 106 A N 0.334 123.164 122.820 0.017 0.000 1.865 106 A HA -0.220 4.115 4.320 0.025 0.000 0.217 106 A C 2.395 180.014 177.584 0.058 0.000 1.191 106 A CA 1.998 54.050 52.037 0.025 0.000 0.623 106 A CB -0.996 17.991 19.000 -0.021 0.000 0.826 106 A HN 0.430 nan 8.150 nan 0.000 0.444 107 A N 0.679 123.487 122.820 -0.020 0.000 1.881 107 A HA -0.368 3.967 4.320 0.025 0.000 0.219 107 A C 1.964 179.535 177.584 -0.022 0.000 1.215 107 A CA 2.784 54.780 52.037 -0.069 0.000 0.648 107 A CB -1.240 17.668 19.000 -0.154 0.000 0.832 107 A HN 0.796 nan 8.150 nan 0.000 0.455 108 N N -2.016 116.681 118.700 -0.005 0.000 2.094 108 N HA -0.273 4.482 4.740 0.025 0.000 0.191 108 N C 1.677 177.206 175.510 0.032 0.000 1.023 108 N CA 2.289 55.344 53.050 0.009 0.000 0.857 108 N CB -0.456 38.043 38.487 0.019 0.000 1.013 108 N HN 0.592 nan 8.380 nan 0.000 0.426 109 Y N 0.425 120.707 120.300 -0.029 0.000 2.163 109 Y HA 0.043 4.607 4.550 0.024 0.000 0.288 109 Y C 1.641 177.531 175.900 -0.017 0.000 1.136 109 Y CA 1.421 59.510 58.100 -0.018 0.000 1.147 109 Y CB -0.211 38.240 38.460 -0.014 0.000 0.987 109 Y HN 0.115 nan 8.280 nan 0.000 0.509 110 L N 0.434 121.774 121.223 0.196 0.000 2.610 110 L HA -0.025 4.330 4.340 0.025 0.000 0.232 110 L C 0.306 177.178 176.870 0.004 0.000 1.149 110 L CA 0.982 55.886 54.840 0.106 0.000 0.872 110 L CB -0.459 41.679 42.059 0.132 0.000 0.992 110 L HN 0.175 nan 8.230 nan 0.000 0.447 111 D N 1.119 121.503 120.400 -0.026 0.000 2.737 111 D HA -0.229 4.426 4.640 0.025 0.000 0.238 111 D C -0.125 176.164 176.300 -0.019 0.000 1.157 111 D CA 0.540 54.517 54.000 -0.037 0.000 0.694 111 D CB -0.890 39.879 40.800 -0.052 0.000 1.021 111 D HN 0.263 nan 8.370 nan 0.000 0.420 112 I N 1.472 122.021 120.570 -0.034 0.000 2.243 112 I HA 0.072 4.257 4.170 0.025 0.000 0.289 112 I C 1.694 177.765 176.117 -0.077 0.000 1.140 112 I CA -0.537 60.740 61.300 -0.038 0.000 1.289 112 I CB 0.731 38.678 38.000 -0.088 0.000 1.498 112 I HN -0.046 nan 8.210 nan 0.000 0.561 113 K N 3.180 123.567 120.400 -0.022 0.000 2.160 113 K HA -0.155 4.179 4.320 0.025 0.000 0.206 113 K C 1.927 178.510 176.600 -0.030 0.000 1.047 113 K CA 1.726 57.999 56.287 -0.023 0.000 0.930 113 K CB -0.075 32.425 32.500 -0.000 0.000 0.720 113 K HN 0.658 nan 8.250 nan 0.000 0.450 114 G N 0.555 109.356 108.800 0.002 0.000 2.404 114 G HA2 -0.216 3.759 3.960 0.025 0.000 0.214 114 G HA3 -0.216 3.759 3.960 0.025 0.000 0.214 114 G C 1.427 176.247 174.900 -0.132 0.000 1.189 114 G CA 0.662 45.805 45.100 0.072 0.000 0.789 114 G HN 0.332 nan 8.290 nan 0.000 0.533 115 L N -0.085 120.725 121.223 -0.687 0.000 2.093 115 L HA 0.034 4.389 4.340 0.025 0.000 0.208 115 L C 2.638 179.203 176.870 -0.508 0.000 1.085 115 L CA 0.835 54.956 54.840 -1.199 0.000 0.755 115 L CB -0.181 40.860 42.059 -1.697 0.000 0.904 115 L HN 0.245 nan 8.230 nan 0.000 0.435 116 L N 0.493 121.521 121.223 -0.326 0.000 1.989 116 L HA -0.294 4.060 4.340 0.025 0.000 0.211 116 L C 1.932 178.729 176.870 -0.122 0.000 1.071 116 L CA 2.448 57.175 54.840 -0.188 0.000 0.749 116 L CB -1.021 40.963 42.059 -0.125 0.000 0.890 116 L HN 0.386 nan 8.230 nan 0.000 0.431 117 D N -1.130 119.220 120.400 -0.083 0.000 2.242 117 D HA -0.281 4.374 4.640 0.025 0.000 0.193 117 D C 2.263 178.552 176.300 -0.018 0.000 1.005 117 D CA 2.575 56.556 54.000 -0.031 0.000 0.856 117 D CB -0.428 40.373 40.800 0.002 0.000 1.001 117 D HN 0.191 nan 8.370 nan 0.000 0.452 118 V N -0.432 119.486 119.914 0.008 0.000 2.392 118 V HA -0.245 3.890 4.120 0.025 0.000 0.249 118 V C 2.349 178.449 176.094 0.010 0.000 1.059 118 V CA 2.643 64.980 62.300 0.061 0.000 1.051 118 V CB -0.781 31.152 31.823 0.183 0.000 0.658 118 V HN 0.463 nan 8.190 nan 0.000 0.455 119 T N -1.590 112.923 114.554 -0.068 0.000 2.643 119 T HA -0.257 4.108 4.350 0.025 0.000 0.264 119 T C 1.951 176.593 174.700 -0.096 0.000 1.045 119 T CA 2.347 64.381 62.100 -0.111 0.000 1.155 119 T CB -0.663 68.098 68.868 -0.179 0.000 0.863 119 T HN 0.684 nan 8.240 nan 0.000 0.420 120 C N 0.860 120.111 119.300 -0.082 0.000 2.396 120 C HA -0.069 4.406 4.460 0.025 0.000 0.277 120 C C 2.764 177.735 174.990 -0.032 0.000 1.231 120 C CA 1.213 60.196 59.018 -0.060 0.000 1.775 120 C CB -0.968 26.747 27.740 -0.042 0.000 2.036 120 C HN 0.590 nan 8.230 nan 0.000 0.484 121 K N 0.095 120.487 120.400 -0.014 0.000 2.001 121 K HA -0.090 4.244 4.320 0.025 0.000 0.208 121 K C 2.043 178.647 176.600 0.006 0.000 1.048 121 K CA 1.708 57.999 56.287 0.006 0.000 0.932 121 K CB -0.913 31.601 32.500 0.024 0.000 0.715 121 K HN 0.372 nan 8.250 nan 0.000 0.437 122 T N 0.658 115.210 114.554 -0.003 0.000 2.602 122 T HA -0.243 4.122 4.350 0.025 0.000 0.264 122 T C 1.806 176.500 174.700 -0.011 0.000 1.085 122 T CA 2.058 64.149 62.100 -0.015 0.000 1.164 122 T CB -0.549 68.291 68.868 -0.046 0.000 0.860 122 T HN -0.047 nan 8.240 nan 0.000 0.442 123 V N 1.289 121.186 119.914 -0.028 0.000 2.261 123 V HA -0.180 3.955 4.120 0.025 0.000 0.246 123 V C 2.809 178.970 176.094 0.112 0.000 1.047 123 V CA 1.879 64.204 62.300 0.041 0.000 1.015 123 V CB -1.235 30.579 31.823 -0.014 0.000 0.642 123 V HN 0.599 nan 8.190 nan 0.000 0.446 124 A N 0.194 123.043 122.820 0.049 0.000 1.902 124 A HA -0.264 4.071 4.320 0.025 0.000 0.217 124 A C 2.012 179.637 177.584 0.068 0.000 1.181 124 A CA 2.116 54.182 52.037 0.049 0.000 0.623 124 A CB -0.872 18.140 19.000 0.020 0.000 0.818 124 A HN 0.577 nan 8.150 nan 0.000 0.443 125 N N -0.322 118.409 118.700 0.052 0.000 2.133 125 N HA -0.226 4.529 4.740 0.025 0.000 0.193 125 N C 1.660 177.211 175.510 0.068 0.000 1.012 125 N CA 2.119 55.198 53.050 0.049 0.000 0.871 125 N CB -0.449 38.058 38.487 0.033 0.000 1.011 125 N HN 0.622 nan 8.380 nan 0.000 0.435 126 M N -0.181 119.481 119.600 0.103 0.000 2.064 126 M HA -0.069 4.426 4.480 0.025 0.000 0.260 126 M C 1.808 178.233 176.300 0.208 0.000 1.073 126 M CA 1.128 56.508 55.300 0.132 0.000 1.124 126 M CB -0.275 32.407 32.600 0.138 0.000 1.326 126 M HN 0.081 nan 8.290 nan 0.000 0.410 127 I N 0.392 121.133 120.570 0.285 0.000 2.315 127 I HA -0.224 3.961 4.170 0.025 0.000 0.251 127 I C 1.298 177.484 176.117 0.114 0.000 1.125 127 I CA 0.928 62.354 61.300 0.209 0.000 1.392 127 I CB -1.257 36.790 38.000 0.078 0.000 1.065 127 I HN 0.326 nan 8.210 nan 0.000 0.424 128 K N 2.211 122.661 120.400 0.085 0.000 2.472 128 K HA 0.109 4.444 4.320 0.025 0.000 0.280 128 K C 0.941 177.571 176.600 0.050 0.000 1.028 128 K CA 0.885 57.205 56.287 0.054 0.000 1.045 128 K CB 0.217 32.742 32.500 0.043 0.000 0.902 128 K HN 0.386 nan 8.250 nan 0.000 0.478 129 G N 3.143 111.967 108.800 0.040 0.000 2.273 129 G HA2 -0.292 3.683 3.960 0.025 0.000 0.280 129 G HA3 -0.292 3.683 3.960 0.025 0.000 0.280 129 G C -0.422 174.501 174.900 0.038 0.000 1.047 129 G CA 0.566 45.687 45.100 0.034 0.000 0.869 129 G HN 0.628 nan 8.290 nan 0.000 0.502 130 K N -0.647 119.783 120.400 0.050 0.000 2.280 130 K HA 0.726 5.061 4.320 0.025 0.000 0.234 130 K C 0.677 177.306 176.600 0.048 0.000 1.028 130 K CA -0.144 56.175 56.287 0.054 0.000 0.882 130 K CB 1.227 33.776 32.500 0.080 0.000 1.194 130 K HN 0.306 nan 8.250 nan 0.000 0.458 131 T N -2.164 112.418 114.554 0.047 0.000 2.929 131 T HA 0.253 4.618 4.350 0.025 0.000 0.284 131 T C -2.161 172.571 174.700 0.054 0.000 1.014 131 T CA -2.065 60.059 62.100 0.041 0.000 1.051 131 T CB 1.585 70.472 68.868 0.032 0.000 1.028 131 T HN 0.120 nan 8.240 nan 0.000 0.485 132 P HA -0.179 nan 4.420 nan 0.000 0.215 132 P C 1.508 178.854 177.300 0.077 0.000 1.163 132 P CA 1.315 64.456 63.100 0.069 0.000 0.894 132 P CB 0.092 31.829 31.700 0.061 0.000 0.791 133 E N -0.417 119.820 120.200 0.062 0.000 2.065 133 E HA -0.287 4.078 4.350 0.025 0.000 0.201 133 E C 1.978 178.617 176.600 0.065 0.000 1.016 133 E CA 1.575 58.011 56.400 0.060 0.000 0.818 133 E CB -0.276 29.450 29.700 0.043 0.000 0.749 133 E HN 0.308 nan 8.360 nan 0.000 0.453 134 E N 0.086 120.324 120.200 0.062 0.000 2.058 134 E HA -0.207 4.157 4.350 0.025 0.000 0.194 134 E C 2.341 179.003 176.600 0.104 0.000 0.997 134 E CA 1.549 57.989 56.400 0.066 0.000 0.801 134 E CB -0.306 29.427 29.700 0.056 0.000 0.746 134 E HN 0.502 nan 8.360 nan 0.000 0.450 135 I N -0.869 119.784 120.570 0.138 0.000 2.315 135 I HA -0.203 3.982 4.170 0.025 0.000 0.248 135 I C 2.408 178.695 176.117 0.283 0.000 1.117 135 I CA 1.271 62.719 61.300 0.247 0.000 1.404 135 I CB -0.093 38.031 38.000 0.207 0.000 1.071 135 I HN -0.088 nan 8.210 nan 0.000 0.419 136 R N 1.294 121.896 120.500 0.170 0.000 2.115 136 R HA -0.149 4.205 4.340 0.025 0.000 0.230 136 R C 2.333 178.711 176.300 0.129 0.000 1.111 136 R CA 1.176 57.363 56.100 0.145 0.000 0.976 136 R CB -0.199 30.161 30.300 0.099 0.000 0.870 136 R HN 0.470 nan 8.270 nan 0.000 0.445 137 K N 0.386 120.846 120.400 0.100 0.000 1.964 137 K HA -0.136 4.199 4.320 0.025 0.000 0.218 137 K C 1.867 178.493 176.600 0.044 0.000 1.043 137 K CA 2.316 58.638 56.287 0.058 0.000 0.966 137 K CB -0.741 31.783 32.500 0.040 0.000 0.739 137 K HN 0.236 nan 8.250 nan 0.000 0.443 138 T N -1.400 113.165 114.554 0.019 0.000 2.897 138 T HA -0.128 4.237 4.350 0.025 0.000 0.271 138 T C 1.737 176.290 174.700 -0.245 0.000 1.084 138 T CA 1.193 63.221 62.100 -0.120 0.000 1.123 138 T CB -0.389 68.362 68.868 -0.194 0.000 0.865 138 T HN 0.233 nan 8.240 nan 0.000 0.496 139 F N 1.353 121.324 119.950 0.035 0.000 2.727 139 F HA 0.395 4.935 4.527 0.021 0.000 0.302 139 F C 1.178 176.982 175.800 0.007 0.000 1.097 139 F CA -0.698 57.326 58.000 0.041 0.000 1.330 139 F CB -0.355 38.676 39.000 0.052 0.000 1.084 139 F HN 0.100 nan 8.300 nan 0.000 0.578 140 N N 1.654 120.428 118.700 0.123 0.000 2.714 140 N HA -0.259 4.496 4.740 0.025 0.000 0.252 140 N C -0.515 175.033 175.510 0.063 0.000 1.014 140 N CA 0.291 53.380 53.050 0.064 0.000 0.735 140 N CB -1.268 37.233 38.487 0.022 0.000 0.924 140 N HN 0.339 nan 8.380 nan 0.000 0.540 141 I N -0.384 120.239 120.570 0.088 0.000 2.437 141 I HA 0.392 4.577 4.170 0.025 0.000 0.298 141 I C 0.230 176.361 176.117 0.022 0.000 0.984 141 I CA -0.804 60.520 61.300 0.040 0.000 1.214 141 I CB 1.020 39.041 38.000 0.035 0.000 1.365 141 I HN -0.020 nan 8.210 nan 0.000 0.469 142 K N 4.830 125.225 120.400 -0.008 0.000 2.174 142 K HA 0.163 4.498 4.320 0.025 0.000 0.275 142 K C -0.193 176.391 176.600 -0.027 0.000 1.015 142 K CA -0.352 55.928 56.287 -0.012 0.000 0.933 142 K CB 0.776 33.263 32.500 -0.022 0.000 1.025 142 K HN 0.660 nan 8.250 nan 0.000 0.463 143 N N 4.128 122.829 118.700 0.001 0.000 2.814 143 N HA -0.089 4.666 4.740 0.025 0.000 0.304 143 N C 0.331 175.817 175.510 -0.040 0.000 1.211 143 N CA 0.413 53.471 53.050 0.014 0.000 1.158 143 N CB -0.286 38.250 38.487 0.082 0.000 1.458 143 N HN 0.448 nan 8.380 nan 0.000 0.519 144 D N 0.419 120.725 120.400 -0.158 0.000 3.342 144 D HA -0.276 4.379 4.640 0.025 0.000 0.193 144 D C -0.313 175.860 176.300 -0.212 0.000 1.177 144 D CA 1.297 55.132 54.000 -0.274 0.000 0.941 144 D CB -0.008 40.455 40.800 -0.562 0.000 0.864 144 D HN 0.379 nan 8.370 nan 0.000 0.497 145 F N 0.748 120.697 119.950 -0.001 0.000 2.404 145 F HA 0.109 4.650 4.527 0.024 0.000 0.358 145 F C 1.627 177.426 175.800 -0.001 0.000 1.120 145 F CA -0.624 57.375 58.000 -0.002 0.000 1.144 145 F CB 0.861 39.860 39.000 -0.001 0.000 1.133 145 F HN -0.230 nan 8.300 nan 0.000 0.495 146 T N 1.087 115.774 114.554 0.221 0.000 5.190 146 T HA 0.084 4.449 4.350 0.025 0.000 0.444 146 T C 0.683 175.440 174.700 0.094 0.000 0.994 146 T CA 0.175 62.349 62.100 0.123 0.000 0.953 146 T CB -0.252 68.672 68.868 0.093 0.000 1.333 146 T HN 0.723 nan 8.240 nan 0.000 0.430 147 E N 0.758 120.992 120.200 0.058 0.000 3.657 147 E HA -0.356 4.009 4.350 0.025 0.000 0.292 147 E C 0.506 177.109 176.600 0.004 0.000 1.536 147 E CA 1.444 57.861 56.400 0.028 0.000 2.225 147 E CB -1.103 28.613 29.700 0.027 0.000 1.996 147 E HN 0.931 nan 8.360 nan 0.000 0.444 148 E N 1.329 121.517 120.200 -0.021 0.000 4.337 148 E HA 0.380 4.745 4.350 0.025 0.000 0.516 148 E C -0.304 176.221 176.600 -0.124 0.000 0.822 148 E CA 0.019 56.386 56.400 -0.055 0.000 3.237 148 E CB 0.201 29.870 29.700 -0.053 0.000 2.124 148 E HN 0.510 nan 8.360 nan 0.000 0.580 149 E N -0.270 119.826 120.200 -0.174 0.000 2.829 149 E HA 0.081 4.446 4.350 0.025 0.000 0.350 149 E C -1.500 174.956 176.600 -0.240 0.000 1.119 149 E CA -0.420 55.783 56.400 -0.328 0.000 0.764 149 E CB 0.967 30.402 29.700 -0.441 0.000 1.576 149 E HN 0.383 nan 8.360 nan 0.000 0.379 150 E N 2.096 122.192 120.200 -0.173 0.000 3.661 150 E HA -0.175 4.190 4.350 0.025 0.000 0.262 150 E C -1.125 175.418 176.600 -0.094 0.000 0.817 150 E CA 0.469 56.809 56.400 -0.100 0.000 0.977 150 E CB -0.029 29.631 29.700 -0.068 0.000 0.854 150 E HN 0.485 nan 8.360 nan 0.000 0.566 151 A N 5.641 128.418 122.820 -0.072 0.000 2.273 151 A HA 0.422 4.757 4.320 0.025 0.000 0.320 151 A C -0.017 177.544 177.584 -0.038 0.000 1.358 151 A CA -0.582 51.421 52.037 -0.057 0.000 0.910 151 A CB 0.504 19.472 19.000 -0.053 0.000 1.159 151 A HN 0.617 nan 8.150 nan 0.000 0.526 152 Q N 1.449 121.230 119.800 -0.031 0.000 2.301 152 Q HA 0.691 5.046 4.340 0.025 0.000 0.267 152 Q C -1.277 174.713 176.000 -0.018 0.000 1.035 152 Q CA -0.764 55.026 55.803 -0.021 0.000 0.856 152 Q CB 1.664 30.392 28.738 -0.017 0.000 1.337 152 Q HN 0.280 nan 8.270 nan 0.000 0.450 153 V N 4.409 124.315 119.914 -0.013 0.000 2.432 153 V HA 0.268 4.403 4.120 0.025 0.000 0.271 153 V C 0.368 176.458 176.094 -0.008 0.000 1.046 153 V CA 0.325 62.618 62.300 -0.010 0.000 0.945 153 V CB -0.163 31.655 31.823 -0.008 0.000 0.992 153 V HN 0.942 nan 8.190 nan 0.000 0.471 154 R N 0.000 120.496 120.500 -0.007 0.000 2.786 154 R HA 0.000 4.355 4.340 0.025 0.000 0.208 154 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 154 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535